2-[(4-cyanobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid

C13H9N3O3S — CID 59729192

IUPAC2-[(4-cyanobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(NC(=O)c2ccc(C#N)cc2)sc1C(=O)O
InChIInChI=1S/C13H9N3O3S/c1-7-10(12(18)19)20-13(15-7)16-11(17)9-4-2-8(6-14)3-5-9/h2-5H,1H3,(H,18,19)(H,15,16,17)
InChIKeyDGVBNRXNLGQRSA-UHFFFAOYSA-N
MW287.30 g/mol
LogP2.27
Rot. Bonds3

About 2-[(4-cyanobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[(4-cyanobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 59729192) has the molecular formula C13H9N3O3S and a molecular weight of 287.30 g/mol. Its IUPAC name is 2-[(4-cyanobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4-cyanobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID59729192
Molecular FormulaC13H9N3O3S
Molecular Weight287.30 g/mol
Exact Mass287.04
IUPAC Name2-[(4-cyanobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(NC(=O)c2ccc(C#N)cc2)sc1C(=O)O
InChIInChI=1S/C13H9N3O3S/c1-7-10(12(18)19)20-13(15-7)16-11(17)9-4-2-8(6-14)3-5-9/h2-5H,1H3,(H,18,19)(H,15,16,17)
InChIKeyDGVBNRXNLGQRSA-UHFFFAOYSA-N
XLogP2.27
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyano-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 2566426
N-(5-benzoyl-4-methyl-1,3-thiazol-2-yl)benzamide
CID 7315330
4-cyano-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 2150716
2-benzamido-4-methyl-1,3-thiazole-5-carboxylic acid;3-methoxybenzamide
CID 87632450
4-cyano-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 22170568
2-(3,4-dicyanoanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 107794681
methyl 2-[[4-(tert-butylcarbamoyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 48850323
N-[5-[amino(benzoyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]benzamide
CID 87544011
4-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]-1,3-thiazole-5-carboxylic acid
CID 87633596
4-cyano-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide
CID 4651889
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-methylsulfanylbenzamide
CID 7565329
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-propan-2-ylbenzamide
CID 1406508

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(4-cyanobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 59729192) is 2-[(4-cyanobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(4-cyanobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(4-cyanobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(NC(=O)c2ccc(C#N)cc2)sc1C(=O)O.
What is the InChIKey of 2-[(4-cyanobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is DGVBNRXNLGQRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O3S/c1-7-10(12(18)19)20-13(15-7)16-11(17)9-4-2-8(6-14)3-5-9/h2-5H,1H3,(H,18,19)(H,15,16,17).
What are the key properties of 2-[(4-cyanobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(4-cyanobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 287.30 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 59729192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).