2-(4-chlorophenyl)-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 293191
• Molecular Formular: C10H6ClNO2S
• Molecular Mass: 239.67814
• Monoisotopic Mass: 238.98077712
• SMILES: O=C(c1cnc(c2ccc(Cl)cc2)s1)O
• Canonical SMILES: Clc1ccc(cc1)c1ncc(s1)C(=O)O
• InChI: InChI=1S/C10H6ClNO2S/c11-7-3-1-6(2-4-7)9-12-5-8(15-9)10(13)14/h1-5H,(H,13,14)
• InChIKey: FFRNLQBUDMCWDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(4-chlorophenyl)-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(4-Chlorophenyl)thiazole-5-carboxylic acid; 2-(4-CHLORO-PHENYL)-THIAZOLE-5-CARBOXYLIC ACID

Database IDs

• CAS Number: 205692-14-4
• PubChem SID: 180678722
• PubChem CID: 10800044

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.79740065
• LogD (pH = 7.4): -0.39000022
• Log P: 3.050876
• Molar Refractivity: 68.2131 cm^3
• Polarizability: 22.65984 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.2304943
• H Acceptors: 3
• H Donor: 1

PROPERTIES

Product Information

• Purity: 95+%; 98%