2-(1,3-benzothiazol-2-ylsulfanyl)-1,3-benzothiazole (CED0246150)

Record Information

Version

1.0

Creation Date

2026-08-28 10:26:57 UTC

Update Date

2026-08-28 10:26:57 UTC

SynCED ID

CED0246150

Secondary Accession Numbers

CHEM290573

Identification

Common Name

2-(1,3-benzothiazol-2-ylsulfanyl)-1,3-benzothiazole

Class

Small Molecule

Description

2-(1,3-benzothiazol-2-ylsulfanyl)-1,3-benzothiazole belongs to the aryl thioethers, a subclass of thioethers within the organic compounds. This organosulfur compound has the formula C14H8N2S3 and an average molecular weight of 300.40 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₄H₈N₂S₃

Average Molecular Mass

Not Available

Monoisotopic Mass

299.985 g/mol

CAS Registry Number

4074-77-5

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

C1=CC=C2C(=C1)N=C(S2)SC3=NC4=CC=CC=C4S3

InChI Identifier

InChI=1S/C14H8N2S3/c1-3-7-11-9(5-1)15-13(17-11)19-14-16-10-6-2-4-8-12(10)18-14/h1-8H

InChI Key

WHCIAGVVOCLXFV-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

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

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2624.0 Log mg/kg [1500:4700]	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	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000511	Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.	Electrical & Electronic Equipment	PubChem
CEDs000521	Fixed Capacitors And Their Manufacture?Fixed capacitors are passive electronic components used to store and release electrical energy, playing a critical role in various circuits.	Electrical & Electronic Equipment	PubChem
CEDs000581	Paper Making Machines?Paper making machines utilize various synthetic chemicals throughout the production process, including additives, coatings, and bleaching agents.	Industrial manufacturing & chemical processing	PubChem
CEDs000642	Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.	Textiles, leather & furnishings	PubChem
CEDs000652	Ropes?Ropes manufactured from synthetic fibers, such as polypropylene, nylon, and polyester, are widely used in various applications, including marine, construction, and outdoor activities.	Textiles, leather & furnishings	PubChem
CEDs000658	Touch Fasteners?Touch fasteners, commonly known as hook-and-loop fasteners, are composed of synthetic materials such as nylon or polyester.	Textiles, leather & furnishings	PubChem
CEDs000662	Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.	Textiles, leather & furnishings	PubChem
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	PubChem
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	PubChem

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	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.407 Applicability Domain 0.76 Statistical Significance 0.0199 Supporting Reference Compounds 1103 E-value 154.609
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.402 Applicability Domain 0.488 Statistical Significance 6.40e-04 Supporting Reference Compounds 296 E-value 4.98235
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	Prediction Confidence Score 0.398 Applicability Domain 0.76 Statistical Significance 0.0159 Supporting Reference Compounds 861 E-value 123.858
Click to view 3D structure	D(1A) dopamine receptor	P21728	Humans	Predicted (SEA)	Prediction Confidence Score 0.366 Applicability Domain 0.76 Statistical Significance 0.0113 Supporting Reference Compounds 425 E-value 87.6582
Click to view 3D structure	Type-1 angiotensin II receptor	P30556	Humans	Predicted (SEA)	Prediction Confidence Score 0.356 Applicability Domain 0.382 Statistical Significance 0.0092 Supporting Reference Compounds 141 E-value 71.6991
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	Prediction Confidence Score 0.356 Applicability Domain 0.76 Statistical Significance 0.0301 Supporting Reference Compounds 532 E-value 234.015
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.349 Applicability Domain 0.76 Statistical Significance 0.0234 Supporting Reference Compounds 541 E-value 181.934
Click to view 3D structure	Neuronal calcium sensor 1	P62166	Humans	Predicted (SEA)	Prediction Confidence Score 0.349 Applicability Domain 0.349 Statistical Significance 5.10e-04 Supporting Reference Compounds 1 E-value 3.97031
Click to view 3D structure	Frequenin-2	Q9VWX8	Drosophila melanogaster	Predicted (SEA)	Prediction Confidence Score 0.349 Applicability Domain 0.349 Statistical Significance 5.10e-04 Supporting Reference Compounds 1 E-value 3.97031
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	Prediction Confidence Score 0.347 Applicability Domain 0.76 Statistical Significance 0.0148 Supporting Reference Compounds 487 E-value 115.45
Click to view 3D structure	Alpha-2C adrenergic receptor	P18825	Humans	Predicted (SEA)	Prediction Confidence Score 0.347 Applicability Domain 0.76 Statistical Significance 0.0115 Supporting Reference Compounds 386 E-value 89.9158
Click to view 3D structure	Luciferin 4-monooxygenase	P08659	Photinus pyralis	Predicted (SEA)	Prediction Confidence Score 0.342 Applicability Domain 0.441 Statistical Significance 0.0027 Supporting Reference Compounds 114 E-value 21.3307
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	Prediction Confidence Score 0.323 Applicability Domain 0.76 Statistical Significance 0.0114 Supporting Reference Compounds 215 E-value 88.5924
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.32 Applicability Domain 0.553 Statistical Significance 0.003 Supporting Reference Compounds 226 E-value 23.6662
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	Prediction Confidence Score 0.32 Applicability Domain 0.553 Statistical Significance 0.003 Supporting Reference Compounds 227 E-value 23.6662
Click to view 3D structure	Alpha-2B adrenergic receptor	P18089	Humans	Predicted (SEA)	Prediction Confidence Score 0.319 Applicability Domain 0.76 Statistical Significance 0.0175 Supporting Reference Compounds 340 E-value 136.625
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	Prediction Confidence Score 0.317 Applicability Domain 0.76 Statistical Significance 0.055 Supporting Reference Compounds 527 E-value 428.404
Click to view 3D structure	5-hydroxytryptamine receptor 7	P34969	Humans	Predicted (SEA)	Prediction Confidence Score 0.317 Applicability Domain 0.34 Statistical Significance 0.0358 Supporting Reference Compounds 565 E-value 278.934
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	Prediction Confidence Score 0.317 Applicability Domain 0.34 Statistical Significance 0.0523 Supporting Reference Compounds 953 E-value 407.541
Click to view 3D structure	D(4) dopamine receptor	P30729	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.317 Applicability Domain 0.34 Statistical Significance 0.012 Supporting Reference Compounds 92 E-value 93.6526
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.317 Applicability Domain 0.382 Statistical Significance 0.0126 Supporting Reference Compounds 425 E-value 98.2457
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.315 Applicability Domain 0.34 Statistical Significance 0.0605 Supporting Reference Compounds 955 E-value 470.832
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	Prediction Confidence Score 0.311 Applicability Domain 0.76 Statistical Significance 0.0309 Supporting Reference Compounds 506 E-value 240.398
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	Prediction Confidence Score 0.31 Applicability Domain 0.34 Statistical Significance 0.0405 Supporting Reference Compounds 593 E-value 315.134
Click to view 3D structure	Toll-like receptor 9	Q9NR96	Humans	Predicted (SEA)	Prediction Confidence Score 0.31 Applicability Domain 0.382 Statistical Significance 0.004 Supporting Reference Compounds 111 E-value 30.8283