2-(4-chlorobenzamido)-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 117381
• Molecular Formular: C11H7ClN2O3S
• Molecular Mass: 282.70288
• Monoisotopic Mass: 281.98659077
• SMILES: c1(nc(NC(=O)c2ccc(cc2)Cl)sc1)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)C(=O)Nc1scc(n1)C(=O)O
• InChI: InChI=1S/C11H7ClN2O3S/c12-7-3-1-6(2-4-7)9(15)14-11-13-8(5-18-11)10(16)17/h1-5H,(H,16,17)(H,13,14,15)
• InChIKey: VJACERFCHOATIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorobenzamido)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(4-chlorobenzamido)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-[(4-chlorobenzoyl)amino]-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11564904
• PubChem SID: 162102429
• PubChem CID: 28858166

CALCULATED PROPERTIES

• Acid pKa: 3.1606472
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.74143475
• LogD (pH = 7.4): -0.3997993
• Log P: 3.0556514
• Molar Refractivity: 67.9622 cm^3
• Polarizability: 25.12716 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.022

Product Information

• Purity: 95+%