2-{[(4-chlorophenyl)carbamoyl]amino}-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 115724
• Molecular Formular: C12H10ClN3O3S
• Molecular Mass: 311.7441
• Monoisotopic Mass: 311.01313988
• SMILES: c1(sc(nc1C)NC(=O)Nc1ccc(Cl)cc1)C(=O)O
• Canonical SMILES: O=C(Nc1sc(c(n1)C)C(=O)O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C12H10ClN3O3S/c1-6-9(10(17)18)20-12(14-6)16-11(19)15-8-4-2-7(13)3-5-8/h2-5H,1H3,(H,17,18)(H2,14,15,16,19)
• InChIKey: SYJIYBKWXCBXML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-chlorophenyl)carbamoyl]amino}-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-{[(4-chlorophenyl)carbamoyl]amino}-4-methyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-({[(4-chlorophenyl)amino]carbonyl}amino)-4-methyl-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD09743139
• PubChem SID: 162100957
• PubChem CID: 42281650

CALCULATED PROPERTIES

• Acid pKa: 3.053952
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.5739569
• LogD (pH = 7.4): -0.48134977
• Log P: 2.9871352
• Molar Refractivity: 77.1711 cm^3
• Polarizability: 28.040483 Å^3
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.321

Product Information

• Purity: 95+%