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

• ChemBase ID: 251839
• Molecular Formular: C12H8FNO2S
• Molecular Mass: 249.2608232
• Monoisotopic Mass: 249.02597772
• SMILES: n1c(scc1/C=C/C(=O)O)c1ccc(cc1)F
• Canonical SMILES: OC(=O)/C=C/c1csc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C12H8FNO2S/c13-9-3-1-8(2-4-9)12-14-10(7-17-12)5-6-11(15)16/h1-7H,(H,15,16)/b6-5+
• InChIKey: OTYBJFXNZZTKRC-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoic acid
• Synonyms: (2E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acrylic acid

Database IDs

• MDL Number: MFCD07838533
• PubChem SID: 164307749
• PubChem CID: 7131927

CALCULATED PROPERTIES

• Acid pKa: 3.723136
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4032595
• LogD (pH = 7.4): -0.10681686
• Log P: 3.0842395
• Molar Refractivity: 73.1392 cm^3
• Polarizability: 23.949842 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.831

Product Information

• Purity: 95%