(2E)-3-(2-{N-[3-(trifluoromethyl)phenyl]acetamido}-1,3-thiazol-4-yl)prop-2-enoic acid

• ChemBase ID: 236516
• Molecular Formular: C15H11F3N2O3S
• Molecular Mass: 356.3196496
• Monoisotopic Mass: 356.04424788
• SMILES: c1(N(c2cc(C(F)(F)F)ccc2)C(=O)C)nc(cs1)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1csc(n1)N(c1cccc(c1)C(F)(F)F)C(=O)C
• InChI: InChI=1S/C15H11F3N2O3S/c1-9(21)20(12-4-2-3-10(7-12)15(16,17)18)14-19-11(8-24-14)5-6-13(22)23/h2-8H,1H3,(H,22,23)/b6-5+
• InChIKey: XMCXTGRBAIZQCC-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2-{N-[3-(trifluoromethyl)phenyl]acetamido}-1,3-thiazol-4-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(2-{N-[3-(trifluoromethyl)phenyl]acetamido}-1,3-thiazol-4-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(2-{acetyl[3-(trifluoromethyl)phenyl]amino}-1,3-thiazol-4-yl)acrylic acid

Database IDs

• MDL Number: MFCD06358054
• PubChem SID: 164292426
• PubChem CID: 2513489

CALCULATED PROPERTIES

• Acid pKa: 3.185468
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0593947
• LogD (pH = 7.4): -0.097599134
• Log P: 3.3503735
• Molar Refractivity: 81.0247 cm^3
• Polarizability: 29.77301 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.918

Product Information

• Purity: 95%