(2Z)-3-{2-[N-(2-fluorophenyl)acetamido]-1,3-thiazol-4-yl}prop-2-enoic acid

• ChemBase ID: 237963
• Molecular Formular: C14H11FN2O3S
• Molecular Mass: 306.3121432
• Monoisotopic Mass: 306.04744144
• SMILES: c1(N(c2c(F)cccc2)C(=O)C)nc(cs1)/C=C\C(=O)O
• Canonical SMILES: OC(=O)/C=C\c1csc(n1)N(c1ccccc1F)C(=O)C
• InChI: InChI=1S/C14H11FN2O3S/c1-9(18)17(12-5-3-2-4-11(12)15)14-16-10(8-21-14)6-7-13(19)20/h2-8H,1H3,(H,19,20)/b7-6-
• InChIKey: FHDDGPTUSASJCA-SREVYHEPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655115
• PubChem SID: 164293873
• PubChem CID: 7363990

CALCULATED PROPERTIES

• Acid pKa: 2.7444177
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.07365377
• LogD (pH = 7.4): -0.8829315
• Log P: 2.615227
• Molar Refractivity: 75.2674 cm^3
• Polarizability: 28.24381 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 0.971

Product Information

• Purity: 95%