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

• ChemBase ID: 117302
• Molecular Formular: C11H8FN3O3S
• Molecular Mass: 281.2629232
• Monoisotopic Mass: 281.02704035
• SMILES: c1(nc(NC(=O)Nc2ccc(F)cc2)sc1)C(=O)O
• Canonical SMILES: O=C(Nc1scc(n1)C(=O)O)Nc1ccc(cc1)F
• InChI: InChI=1S/C11H8FN3O3S/c12-6-1-3-7(4-2-6)13-10(18)15-11-14-8(5-19-11)9(16)17/h1-5H,(H,16,17)(H2,13,14,15,18)
• InChIKey: ZQZWYMGFPMPJKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986871
• PubChem SID: 162101971
• PubChem CID: 33679296

CALCULATED PROPERTIES

• Acid pKa: 3.1602967
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.3333206
• LogD (pH = 7.4): -0.8051189
• Log P: 2.647833
• Molar Refractivity: 67.8351 cm^3
• Polarizability: 24.153818 Å^3
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.219

Product Information

• Purity: 95+%