2-chloro-1,3-thiazole-4-carboxamide

• ChemBase ID: 309065
• Molecular Formular: C4H3ClN2OS
• Molecular Mass: 162.59742
• Monoisotopic Mass: 161.96546141
• SMILES: c1(nc(sc1)Cl)C(=O)N
• Canonical SMILES: NC(=O)c1csc(n1)Cl
• InChI: InChI=1S/C4H3ClN2OS/c5-4-7-2(1-9-4)3(6)8/h1H,(H2,6,8)
• InChIKey: XLQPGAUWHHXQMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-chloro-1,3-thiazole-4-carboxamide
• Synonyms: 2-chloro-1,3-thiazole-4-carboxamide

Database IDs

• CAS Number: 928256-35-3
• MDL Number: MFCD13188626

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.78254354
• LogD (pH = 7.4): 0.7825438
• Log P: 0.78254354
• Molar Refractivity: 34.9987 cm^3
• Polarizability: 13.168723 Å^3
• Polar Surface Area: 55.98 Å^2