ethyl 4-(2-{[(4-fluorophenyl)sulfanyl]methyl}-1,3-thiazolidin-3-yl)-4-oxobutanoate

• ChemBase ID: 95686
• Molecular Formular: C16H20FNO3S2
• Molecular Mass: 357.4633032
• Monoisotopic Mass: 357.08686373
• SMILES: N1(C(=O)CCC(=O)OCC)C(SCC1)CSc1ccc(cc1)F
• Canonical SMILES: CCOC(=O)CCC(=O)N1CCSC1CSc1ccc(cc1)F
• InChI: InChI=1S/C16H20FNO3S2/c1-2-21-16(20)8-7-14(19)18-9-10-22-15(18)11-23-13-5-3-12(17)4-6-13/h3-6,15H,2,7-11H2,1H3
• InChIKey: KEUFELDOFAQSLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-{[(4-fluorophenyl)sulfanyl]methyl}-1,3-thiazolidin-3-yl)-4-oxobutanoate
• IUPAC Traditional name: ethyl 4-(2-{[(4-fluorophenyl)sulfanyl]methyl}-1,3-thiazolidin-3-yl)-4-oxobutanoate
• Synonyms: ethyl 4-(2-{[(4-fluorophenyl)thio]methyl}-1,3-thiazolan-3-yl)-4-oxobutanoate

Database IDs

• MDL Number: MFCD00239222
• PubChem SID: 162082335
• PubChem CID: 2780232

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.387565
• LogD (pH = 7.4): 2.3875651
• Log P: 2.3875651
• Molar Refractivity: 92.1837 cm^3
• Polarizability: 35.81009 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true