2-[2-(4-fluorobenzamido)-1,3-thiazol-4-yl]acetic acid

• ChemBase ID: 115708
• Molecular Formular: C12H9FN2O3S
• Molecular Mass: 280.2748632
• Monoisotopic Mass: 280.03179138
• SMILES: c1(NC(=O)c2ccc(cc2)F)nc(CC(=O)O)cs1
• Canonical SMILES: OC(=O)Cc1csc(n1)NC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C12H9FN2O3S/c13-8-3-1-7(2-4-8)11(18)15-12-14-9(6-19-12)5-10(16)17/h1-4,6H,5H2,(H,16,17)(H,14,15,18)
• InChIKey: RWRXBHULELHWBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-fluorobenzamido)-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(4-fluorobenzamido)-1,3-thiazol-4-yl]acetic acid
• Synonyms: {2-[(4-fluorobenzoyl)amino]-1,3-thiazol-4-yl}acetic acid

Database IDs

• MDL Number: MFCD09050687
• PubChem SID: 162100938
• PubChem CID: 16778213

CALCULATED PROPERTIES

• Acid pKa: 3.400778
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.48745927
• LogD (pH = 7.4): -0.83139694
• Log P: 2.5744739
• Molar Refractivity: 67.4252 cm^3
• Polarizability: 24.7859 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.671

Product Information

• Purity: 95%