[2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl- (CED0184880)

Record Information

Version

1.0

Creation Date

2026-04-04 06:12:49 UTC

Update Date

2026-08-21 17:45:22 UTC

SynCED ID

CED0184880

Secondary Accession Numbers

CHEM072165

Identification

Common Name

[2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-

Class

Small Molecule

Description

[2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl- belongs to the benzothiazoles, a class of organoheterocyclic compounds within the organic compounds. This compound has the chemical formula C21H15N3O3S3 and an average molecular weight of 453.55 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(4-Aminophenyl)-6-methyl(2,6'-bibenzothiazole)-7-sulphonic acid	ChEBI
Primuline free acid	ChEBI
2-(4-Aminophenyl)-6-methyl(2,6'-bibenzothiazole)-7-sulfonate	Generator
2-(4-Aminophenyl)-6-methyl(2,6'-bibenzothiazole)-7-sulfonic acid	Generator
2-(4-Aminophenyl)-6-methyl(2,6'-bibenzothiazole)-7-sulphonate	Generator

Chemical Formula

C₂₁H₁₅N₃O₃S₃

Average Molecular Mass

453.550 g/mol

Monoisotopic Mass

453.028 g/mol

CAS Registry Number

5855-97-0

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC1=CC=C2N=C(SC2=C1S(O)(=O)=O)C1=CC=C2N=C(SC2=C1)C1=CC=C(N)C=C1

InChI Identifier

InChI=1S/C21H15N3O3S3/c1-11-2-8-16-18(19(11)30(25,26)27)29-21(24-16)13-5-9-15-17(10-13)28-20(23-15)12-3-6-14(22)7-4-12/h2-10H,22H2,1H3,(H,25,26,27)

InChI Key

CTPFWVHDVOKBSN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiazoles

Sub Class

Not Available

Direct Parent

Benzothiazoles

Alternative Parents

Substituents

Arylsulfonic acid or derivatives
1,3-benzothiazole
Aniline or substituted anilines
Monocyclic benzene moiety
Benzenoid
Azole
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Thiazole
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Primary amine
Organosulfur compound
Amine
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0fk9-0669700000-bb9346c6f031a944e273	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0000900000-0d1cacb358f01a98a076	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0003900000-7f1d098da1a6e4c9796a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-08fr-1039000000-c362e0813017eaa27a5c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0000900000-b025bfee8c7d82498885	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0000900000-708f88deab2535985331	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-9105200000-855bafcbf8a401e47ced	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
5311.0 Log mg/kg [3000:9400]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000524	Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.	Electrical & Electronic Equipment	Not Available
CEDs000563	Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.	Household cleaning & consumer products	Not Available
CEDs000618	Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.	Personal care & cosmetics	Not Available
CEDs000630	Toys?Toys, particularly those made from synthetic materials such as plastics, can be a source of chemical contamination due to the presence of various additives and compounds used in their production.	Recreation & sports surfaces	Not Available
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	Not Available
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	Not Available
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	Not Available
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	Not Available

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Amyloid-beta precursor protein	P05067	Humans	Predicted (SEA)	Prediction Confidence Score 0.402 Applicability Domain 0.563 Statistical Significance 0.0029 Supporting Reference Compounds 109 E-value 22.5763
Click to view 3D structure	Phosphatidylinositol 4-kinase beta	Q9UBF8	Humans	Predicted (SEA)	Prediction Confidence Score 0.33 Applicability Domain 0.367 Statistical Significance 0.0112 Supporting Reference Compounds 184 E-value 87.269
Click to view 3D structure	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	P48736	Humans	Predicted (SEA)	Prediction Confidence Score 0.325 Applicability Domain 0.367 Statistical Significance 0.0282 Supporting Reference Compounds 450 E-value 219.301
Click to view 3D structure	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	P42336	Humans	Predicted (SEA)	Prediction Confidence Score 0.322 Applicability Domain 0.328 Statistical Significance 0.035 Supporting Reference Compounds 536 E-value 272.394
Click to view 3D structure	Phosphatidylinositol 4-kinase alpha	P42356	Humans	Predicted (SEA)	Prediction Confidence Score 0.319 Applicability Domain 0.328 Statistical Significance 0.0011 Supporting Reference Compounds 35 E-value 8.71911
Click to view 3D structure	Luciferin 4-monooxygenase	P08659	Photinus pyralis	Predicted (SEA)	Prediction Confidence Score 0.319 Applicability Domain 0.396 Statistical Significance 0.0054 Supporting Reference Compounds 114 E-value 41.8829
Click to view 3D structure	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	O00329	Humans	Predicted (SEA)	Prediction Confidence Score 0.312 Applicability Domain 0.328 Statistical Significance 0.0347 Supporting Reference Compounds 459 E-value 270.293
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.292 Applicability Domain 0.321 Statistical Significance 0.0561 Supporting Reference Compounds 472 E-value 437.046
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.292 Applicability Domain 0.321 Statistical Significance 0.0462 Supporting Reference Compounds 407 E-value 359.819
Click to view 3D structure	Carbonic anhydrase	Q50565	Methanobacterium thermoautotrophicum	Predicted (SEA)	Prediction Confidence Score 0.29 Applicability Domain 0.29 Low confidence Statistical Significance 7.90e-04 Supporting Reference Compounds 1 E-value 6.15009
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.289 Applicability Domain 0.328 Statistical Significance 0.2238 Supporting Reference Compounds 1538 E-value 1742.27
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.287 Applicability Domain 0.321 Statistical Significance 0.043 Supporting Reference Compounds 332 E-value 334.829
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.321 Statistical Significance 0.0535 Supporting Reference Compounds 372 E-value 416.415
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	Prediction Confidence Score 0.28 Applicability Domain 0.323 Statistical Significance 0.1347 Supporting Reference Compounds 793 E-value 1048.32
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	Prediction Confidence Score 0.279 Applicability Domain 0.321 Statistical Significance 0.0229 Supporting Reference Compounds 193 E-value 178.197
Click to view 3D structure	Aurora kinase A	O14965	Humans	Predicted (SEA)	Prediction Confidence Score 0.278 Applicability Domain 0.31 Statistical Significance 0.188 Supporting Reference Compounds 996 E-value 1463.57
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	Prediction Confidence Score 0.278 Applicability Domain 0.31 Statistical Significance 0.2433 Supporting Reference Compounds 1660 E-value 1893.92
Click to view 3D structure	Insulin receptor	P06213	Humans	Predicted (SEA)	Prediction Confidence Score 0.278 Applicability Domain 0.31 Statistical Significance 0.1576 Supporting Reference Compounds 772 E-value 1226.83
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	Prediction Confidence Score 0.278 Applicability Domain 0.31 Statistical Significance 0.2175 Supporting Reference Compounds 1301 E-value 1693.14
Click to view 3D structure	Aurora kinase B	Q96GD4	Humans	Predicted (SEA)	Prediction Confidence Score 0.278 Applicability Domain 0.31 Statistical Significance 0.1921 Supporting Reference Compounds 1017 E-value 1495.25
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.276 Applicability Domain 0.321 Statistical Significance 0.0288 Supporting Reference Compounds 172 E-value 223.972
Click to view 3D structure	Lysophospholipase-like protein 1	Q3UFF7	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.276 Applicability Domain 0.276 Low confidence Statistical Significance 3.50e-04 Supporting Reference Compounds 1 E-value 2.72472
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.276 Applicability Domain 0.288 Low confidence Statistical Significance 0.2219 Supporting Reference Compounds 1130 E-value 1727.4
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.288 Low confidence Statistical Significance 0.1705 Supporting Reference Compounds 825 E-value 1327.25
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	Prediction Confidence Score 0.269 Applicability Domain 0.321 Statistical Significance 0.0257 Supporting Reference Compounds 157 E-value 200.306