2-{2-[4-(trifluoromethyl)benzamido]-1,3-thiazol-4-yl}acetic acid

• ChemBase ID: 115709
• Molecular Formular: C13H9F3N2O3S
• Molecular Mass: 330.2823696
• Monoisotopic Mass: 330.02859782
• SMILES: c1(NC(=O)c2ccc(C(F)(F)F)cc2)nc(CC(=O)O)cs1
• Canonical SMILES: OC(=O)Cc1csc(n1)NC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H9F3N2O3S/c14-13(15,16)8-3-1-7(2-4-8)11(21)18-12-17-9(6-22-12)5-10(19)20/h1-4,6H,5H2,(H,19,20)(H,17,18,21)
• InChIKey: YJKNJLFZXJCGGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652919
• PubChem SID: 162101361
• PubChem CID: 25765696

CALCULATED PROPERTIES

• Acid pKa: 3.4554267
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2749585
• LogD (pH = 7.4): -0.08246992
• Log P: 3.3096206
• Molar Refractivity: 73.1825 cm^3
• Polarizability: 26.365585 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.45276

Product Information

• Purity: 95+%