2-(2-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}-1,3-thiazol-4-yl)acetic acid

• ChemBase ID: 117465
• Molecular Formular: C13H10FNO3S2
• Molecular Mass: 311.3518032
• Monoisotopic Mass: 311.00861341
• SMILES: n1c(scc1CC(=O)O)SCC(=O)c1ccc(cc1)F
• Canonical SMILES: OC(=O)Cc1csc(n1)SCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C13H10FNO3S2/c14-9-3-1-8(2-4-9)11(16)7-20-13-15-10(6-19-13)5-12(17)18/h1-4,6H,5,7H2,(H,17,18)
• InChIKey: YJKMNHHPEIBUHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}-1,3-thiazol-4-yl)acetic acid
• IUPAC Traditional name: (2-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}-1,3-thiazol-4-yl)acetic acid
• Synonyms: (2-{[2-(4-fluorophenyl)-2-oxoethyl]thio}-1,3-thiazol-4-yl)acetic acid

Database IDs

• MDL Number: MFCD11986930
• PubChem SID: 162102470
• PubChem CID: 33679674

CALCULATED PROPERTIES

• Acid pKa: 3.4535851
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9876399
• LogD (pH = 7.4): -0.35925806
• Log P: 3.0316947
• Molar Refractivity: 74.6999 cm^3
• Polarizability: 28.514654 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.653

Product Information

• Purity: 95+%