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

• ChemBase ID: 115706
• Molecular Formular: C12H10N2O4S
• Molecular Mass: 278.2838
• Monoisotopic Mass: 278.03612781
• SMILES: c1(nc(CC(=O)O)cs1)NC(=O)/C=C/c1occc1
• Canonical SMILES: OC(=O)Cc1csc(n1)NC(=O)/C=C/c1ccco1
• InChI: InChI=1S/C12H10N2O4S/c15-10(4-3-9-2-1-5-18-9)14-12-13-8(7-19-12)6-11(16)17/h1-5,7H,6H2,(H,16,17)(H,13,14,15)/b4-3+
• InChIKey: WOFHLLKUGPDGBC-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652918
• PubChem SID: 162100918
• PubChem CID: 33678174

CALCULATED PROPERTIES

• Acid pKa: 3.565608
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.06863004
• LogD (pH = 7.4): -1.3576456
• Log P: 1.9972762
• Molar Refractivity: 69.3454 cm^3
• Polarizability: 25.482195 Å^3
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.527

Product Information

• Purity: 95+%