2-[4-(4-fluorophenyl)-5-methyl-2-oxo-2,3-dihydro-1,3-thiazol-3-yl]acetic acid

• ChemBase ID: 258368
• Molecular Formular: C12H10FNO3S
• Molecular Mass: 267.2761032
• Monoisotopic Mass: 267.03654241
• SMILES: n1(c(=O)sc(c1c1ccc(cc1)F)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(=O)sc(c1c1ccc(cc1)F)C
• InChI: InChI=1S/C12H10FNO3S/c1-7-11(8-2-4-9(13)5-3-8)14(6-10(15)16)12(17)18-7/h2-5H,6H2,1H3,(H,15,16)
• InChIKey: MHXPSNXFUDNDPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-fluorophenyl)-5-methyl-2-oxo-2,3-dihydro-1,3-thiazol-3-yl]acetic acid
• IUPAC Traditional name: [4-(4-fluorophenyl)-5-methyl-2-oxo-1,3-thiazol-3-yl]acetic acid
• Synonyms: [4-(4-fluorophenyl)-5-methyl-2-oxo-1,3-thiazol-3(2H)-yl]acetic acid

Database IDs

• MDL Number: MFCD09041049
• PubChem SID: 164314278
• PubChem CID: 16767687

CALCULATED PROPERTIES

• Acid pKa: 3.4450507
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.25738168
• LogD (pH = 7.4): -1.6040273
• Log P: 1.787053
• Molar Refractivity: 67.538 cm^3
• Polarizability: 25.057505 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.433

Product Information

• Purity: 95%