N-(2-Methyl-5-nitrophenyl)-4-(pyridin-3-yl)-1,3-thiazol-2-amine (CED0176661)

Record Information

Version

1.0

Creation Date

2016-06-03 12:28:45 UTC

Update Date

2026-08-19 09:18:50 UTC

Accession Number

CHEM044685

Identification

Common Name

N-(2-Methyl-5-nitrophenyl)-4-(pyridin-3-yl)-1,3-thiazol-2-amine

Class

Small Molecule

Description

N-(2-Methyl-5-nitrophenyl)-4-(pyridin-3-yl)-1,3-thiazol-2-amine is an organic compound with the formula C15H12N4O2S and an average molecular weight of 312.35 g/mol. N-(2-Methyl-5-nitrophenyl)-4-(pyridin-3-yl)-1,3-thiazol-2-amine belongs to the nitrobenzenes, a subclass of benzene and substituted derivatives within the organic compounds. This substance has been found in or released from one recorded source: drinking water and water supply, specifically drinking water. The recorded exposure route for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₅H₁₂N₄O₂S

Average Molecular Mass

312.350 g/mol

Monoisotopic Mass

312.068 g/mol

CAS Registry Number

1048007-94-8

IUPAC Name

N-(2-methyl-5-nitrophenyl)-4-(pyridin-3-yl)-2,3-dihydro-1,3-thiazol-2-imine

Traditional Name

N-(2-methyl-5-nitrophenyl)-4-(pyridin-3-yl)-3H-1,3-thiazol-2-imine

SMILES

CC1=C(C=C(C=C1)N(=O)=O)N=C1NC(=CS1)C1=CN=CC=C1

InChI Identifier

InChI=1S/C15H12N4O2S/c1-10-4-5-12(19(20)21)7-13(10)17-15-18-14(9-22-15)11-3-2-6-16-8-11/h2-9H,1H3,(H,17,18)

InChI Key

SDDODIFTQFSODB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Nitrobenzenes

Direct Parent

Nitrobenzenes

Alternative Parents

Substituents

Nitrobenzene
Nitrotoluene
Nitroaromatic compound
Aniline or substituted anilines
2,4-disubstituted 1,3-thiazole
Toluene
Pyridine
1,3-thiazol-2-amine
Azole
Heteroaromatic compound
Thiazole
C-nitro compound
Organic nitro compound
Organic oxoazanium
Secondary amine
Azacycle
Organoheterocyclic compound
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Organic oxygen compound
Organic zwitterion
Organopnictogen compound
Organic oxide
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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

Property	Value	Source
Water Solubility	0.037 g/L	ALOGPS
logP	3.01	ALOGPS
logP	3.07	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	3.58	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	83.1 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	89.57 m³·mol⁻¹	ChemAxon
Polarizability	31.51 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0019000000-5dad4d78d1f4bad05e3e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03xs-0393000000-6b4cce3b4208cc21f7ed	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-4900000000-0e60df4cc89b7feb4869	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0309000000-5c51517d41ac17c2309f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-1109000000-5ee5bbfbc813eed541a5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0w59-3900000000-854c9efd8309e1d33071	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
243.0	Log mg/kg	[140:430]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available

Pathways

0 pathways

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	Cytochrome P450 2A6	P11509	Humans	Predicted (SEA)	10.2761
Click to view 3D structure	Cytochrome P450 2E1	P05181	Humans	Predicted (SEA)	6.15009
Click to view 3D structure	Cytochrome P450 11B2, mitochondrial	P19099	Humans	Predicted (SEA)	39.6253
Click to view 3D structure	Cytochrome P450 11B1, mitochondrial	P15538	Humans	Predicted (SEA)	38.4575
Click to view 3D structure	Cytochrome P450 2B6	P20813	Humans	Predicted (SEA)	60.2553
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	1963.51
Click to view 3D structure	Aromatase	P11511	Humans	Predicted (SEA)	135.769
Click to view 3D structure	Dual specificity protein kinase CLK4	Q9HAZ1	Humans	Predicted (SEA)	1557.22
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	1781.03
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Q9Y463	Humans	Predicted (SEA)	942.754
Click to view 3D structure	Cyclin-dependent kinase 7	P50613	Humans	Predicted (SEA)	1122.2
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	2519.51
Click to view 3D structure	Aurora kinase B	Q96GD4	Humans	Predicted (SEA)	2089.16
Click to view 3D structure	Cyclin-dependent kinase 5	Q00535	Humans	Predicted (SEA)	1785.78
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	3368.46
Click to view 3D structure	Dual specificity protein kinase CLK2	P49760	Humans	Predicted (SEA)	1831.17
Click to view 3D structure	Cyclin-dependent kinase 9	P50750	Humans	Predicted (SEA)	1232.74
Click to view 3D structure	Receptor-type tyrosine-protein kinase FLT3	P36888	Humans	Predicted (SEA)	2574.32
Click to view 3D structure	Cyclin-dependent kinase 2	P24941	Humans	Predicted (SEA)	2288.92
Click to view 3D structure	Serine/threonine-protein kinase pim-1	P11309	Humans	Predicted (SEA)	2296.08
Click to view 3D structure	Cytochrome P450 2A5	P20852	Mus musculus	Predicted (SEA)	8.56341
Click to view 3D structure	cAMP-dependent protein kinase catalytic subunit alpha	P17612	Humans	Predicted (SEA)	2075.23
Click to view 3D structure	Mitogen-activated protein kinase kinase kinase kinase 2	Q12851	Humans	Predicted (SEA)	2006.95
Click to view 3D structure	Glycogen synthase kinase-3 alpha	P49840	Humans	Predicted (SEA)	2235.44
Click to view 3D structure	Mitogen-activated protein kinase kinase kinase kinase 4	O95819	Humans	Predicted (SEA)	2169.58