(2E)-3-[2-(N-phenylacetamido)-1,3-thiazol-4-yl]prop-2-enoic acid

• ChemBase ID: 235700
• Molecular Formular: C14H12N2O3S
• Molecular Mass: 288.32168
• Monoisotopic Mass: 288.05686325
• SMILES: c1(N(C(=O)C)c2ccccc2)nc(cs1)/C=C/C(=O)O
• Canonical SMILES: CC(=O)N(c1scc(n1)/C=C/C(=O)O)c1ccccc1
• InChI: InChI=1S/C14H12N2O3S/c1-10(17)16(12-5-3-2-4-6-12)14-15-11(9-20-14)7-8-13(18)19/h2-9H,1H3,(H,18,19)/b8-7+
• InChIKey: VSMIOQNPRCYJKR-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06341988
• PubChem SID: 164291610
• PubChem CID: 2079393

CALCULATED PROPERTIES

• Acid pKa: 3.3074996
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2967525
• LogD (pH = 7.4): -0.9519849
• Log P: 2.4725251
• Molar Refractivity: 75.051 cm^3
• Polarizability: 28.48672 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.972

Product Information

• Purity: 95%