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

• ChemBase ID: 31744
• Molecular Formular: C10H7ClN2O2S
• Molecular Mass: 254.69278
• Monoisotopic Mass: 253.99167615
• SMILES: c1(c(sc(n1)N)c1ccc(cc1)Cl)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)c1sc(nc1C(=O)O)N
• InChI: InChI=1S/C10H7ClN2O2S/c11-6-3-1-5(2-4-6)8-7(9(14)15)13-10(12)16-8/h1-4H,(H2,12,13)(H,14,15)
• InChIKey: WSUPUSJWNYAWCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-(4-chlorophenyl)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-amino-5-(4-chlorophenyl)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-Amino-5-(4-chloro-phenyl)-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD08064708
• PubChem SID: 160995051
• PubChem CID: 16412813

CALCULATED PROPERTIES

• Acid pKa: 4.037755
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1652747
• LogD (pH = 7.4): -0.4368794
• Log P: 2.544362
• Molar Refractivity: 62.0494 cm^3
• Polarizability: 24.452196 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false