2-{2-[(2E)-3-phenylprop-2-enamido]-1,3-thiazol-4-yl}acetic acid

• ChemBase ID: 115713
• Molecular Formular: C14H12N2O3S
• Molecular Mass: 288.32168
• Monoisotopic Mass: 288.05686325
• SMILES: c1(nc(CC(=O)O)cs1)NC(=O)/C=C/c1ccccc1
• Canonical SMILES: OC(=O)Cc1csc(n1)NC(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C14H12N2O3S/c17-12(7-6-10-4-2-1-3-5-10)16-14-15-11(9-20-14)8-13(18)19/h1-7,9H,8H2,(H,18,19)(H,15,16,17)/b7-6+
• InChIKey: IKCNINICQKOPEY-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(2E)-3-phenylprop-2-enamido]-1,3-thiazol-4-yl}acetic acid
• IUPAC Traditional name: {2-[(2E)-3-phenylprop-2-enamido]-1,3-thiazol-4-yl}acetic acid
• Synonyms: (2-{[(2E)-3-phenylprop-2-enoyl]amino}-1,3-thiazol-4-yl)acetic acid

Database IDs

• MDL Number: MFCD10049252
• PubChem SID: 162100738
• PubChem CID: 24285625

CALCULATED PROPERTIES

• Acid pKa: 3.695508
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.133784
• LogD (pH = 7.4): -0.3704297
• Log P: 2.9370296
• Molar Refractivity: 76.9545 cm^3
• Polarizability: 28.50155 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.162

Product Information

• Purity: 95+%