2-[(3-cyanophenyl)methylamino]-1,3-thiazole-5-carboxylic acid

C12H9N3O2S — CID 80571600

IUPAC2-[(3-cyanophenyl)methylamino]-1,3-thiazole-5-carboxylic acid
SMILESN#Cc1cccc(CNc2ncc(C(=O)O)s2)c1
InChIInChI=1S/C12H9N3O2S/c13-5-8-2-1-3-9(4-8)6-14-12-15-7-10(18-12)11(16)17/h1-4,7H,6H2,(H,14,15)(H,16,17)
InChIKeyYRDOCJKHUWSQPS-UHFFFAOYSA-N
MW259.29 g/mol
LogP2.33
Rot. Bonds4

About 2-[(3-cyanophenyl)methylamino]-1,3-thiazole-5-carboxylic acid

2-[(3-cyanophenyl)methylamino]-1,3-thiazole-5-carboxylic acid (PubChem CID 80571600) has the molecular formula C12H9N3O2S and a molecular weight of 259.29 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)methylamino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3-cyanophenyl)methylamino]-1,3-thiazole-5-carboxylic acid
PubChem CID80571600
Molecular FormulaC12H9N3O2S
Molecular Weight259.29 g/mol
Exact Mass259.04
IUPAC Name2-[(3-cyanophenyl)methylamino]-1,3-thiazole-5-carboxylic acid
SMILESN#Cc1cccc(CNc2ncc(C(=O)O)s2)c1
InChIInChI=1S/C12H9N3O2S/c13-5-8-2-1-3-9(4-8)6-14-12-15-7-10(18-12)11(16)17/h1-4,7H,6H2,(H,14,15)(H,16,17)
InChIKeyYRDOCJKHUWSQPS-UHFFFAOYSA-N
XLogP2.33
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3-cyanophenyl)methylamino]-1,3-thiazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-fluorophenyl)methylamino]-1,3-thiazole-5-carboxylic acid
CID 80571876
5-acetyl-2-[(3-cyanophenyl)methylamino]-1,3-thiazole-4-carboxylic acid
CID 106697479
methyl 4-chloro-2-[(3-cyanophenyl)methylamino]-1,3-thiazole-5-carboxylate
CID 47370605
5-[(3-cyanophenyl)methylamino]furan-2-carboxylic acid
CID 62312630
2-[(3-cyanophenyl)methylamino]-3-fluoropyridine-4-carboxylic acid
CID 105382240
2-amino-2-[2-[(3-cyanophenyl)methylamino]-1,3-thiazol-4-yl]acetic acid
CID 104527787
2-(3-phenylpropylamino)-1,3-thiazole-5-carboxylic acid
CID 80572360
methyl 2-(3-cyanoanilino)-1,3-thiazole-5-carboxylate
CID 80571651
4-[[(3-cyanophenyl)methylamino]methyl]pyrimidine-5-carboxylic acid
CID 103240146
3-[[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzonitrile
CID 133407141
2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-5-carboxylic acid
CID 80571494
methyl 2-(pyridin-3-ylmethylamino)-1,3-thiazole-5-carboxylate
CID 80572026

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanophenyl)methylamino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3-cyanophenyl)methylamino]-1,3-thiazole-5-carboxylic acid (CID 80571600) is 2-[(3-cyanophenyl)methylamino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3-cyanophenyl)methylamino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3-cyanophenyl)methylamino]-1,3-thiazole-5-carboxylic acid is N#Cc1cccc(CNc2ncc(C(=O)O)s2)c1.
What is the InChIKey of 2-[(3-cyanophenyl)methylamino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is YRDOCJKHUWSQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2S/c13-5-8-2-1-3-9(4-8)6-14-12-15-7-10(18-12)11(16)17/h1-4,7H,6H2,(H,14,15)(H,16,17).
What are the key properties of 2-[(3-cyanophenyl)methylamino]-1,3-thiazole-5-carboxylic acid?
2-[(3-cyanophenyl)methylamino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 259.29 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanophenyl)methylamino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 80571600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).