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

• ChemBase ID: 115146
• Molecular Formular: C12H8FNO3S
• Molecular Mass: 265.2602232
• Monoisotopic Mass: 265.02089234
• SMILES: c1(c(sc(n1)C)C(=O)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)C(=O)c1sc(nc1C(=O)O)C
• InChI: InChI=1S/C12H8FNO3S/c1-6-14-9(12(16)17)11(18-6)10(15)7-2-4-8(13)5-3-7/h2-5H,1H3,(H,16,17)
• InChIKey: JHJGOCKCIFALME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09743079
• PubChem SID: 162099905
• PubChem CID: 42281601

CALCULATED PROPERTIES

• Acid pKa: 3.2374952
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2899659
• LogD (pH = 7.4): -0.90579
• Log P: 2.533031
• Molar Refractivity: 63.1673 cm^3
• Polarizability: 23.706383 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.18

Product Information

• Purity: 95+%