2-(3-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 124603
• Molecular Formular: C11H8FNO2S
• Molecular Mass: 237.2501232
• Monoisotopic Mass: 237.02597772
• SMILES: c1(sc(nc1C)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)c1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C11H8FNO2S/c1-6-9(11(14)15)16-10(13-6)7-3-2-4-8(12)5-7/h2-5H,1H3,(H,14,15)
• InChIKey: HBTVWEQIDYVHMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(3-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(3-fluorophenyl)-4-methylthiazole-5-carboxylic acid

Database IDs

• PubChem SID: 162218956
• PubChem CID: 39058276

CALCULATED PROPERTIES

• Acid pKa: 3.075544
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3233625
• LogD (pH = 7.4): -0.74463934
• Log P: 2.7209034
• Molar Refractivity: 68.2162 cm^3
• Polarizability: 22.228962 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true