1-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethan-1-one

• ChemBase ID: 112891
• Molecular Formular: C12H10FNOS
• Molecular Mass: 235.2773032
• Monoisotopic Mass: 235.04671317
• SMILES: c1(sc(nc1C)c1cc(F)ccc1)C(=O)C
• Canonical SMILES: Fc1cccc(c1)c1nc(c(s1)C(=O)C)C
• InChI: InChI=1S/C12H10FNOS/c1-7-11(8(2)15)16-12(14-7)9-4-3-5-10(13)6-9/h3-6H,1-2H3
• InChIKey: GFPMIRIGJCXVQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanone
• Synonyms: 1-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethan-1-one

Database IDs

• MDL Number: MFCD09304610
• PubChem SID: 162097697
• PubChem CID: 8964908

CALCULATED PROPERTIES

• Acid pKa: 14.788602
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6209557
• LogD (pH = 7.4): 2.6209676
• Log P: 2.6209679
• Molar Refractivity: 71.3628 cm^3
• Polarizability: 23.566607 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101 °C

Product Information

• Purity: >95%