ethyl 2-[(2E)-3-{[(3-fluorophenyl)carbamoyl]methyl}-4-oxo-1,3-thiazolidin-2-ylidene]acetate

• ChemBase ID: 232188
• Molecular Formular: C15H15FN2O4S
• Molecular Mass: 338.3540032
• Monoisotopic Mass: 338.07365619
• SMILES: N1(/C(=C\C(=O)OCC)/SCC1=O)CC(=O)Nc1cc(F)ccc1
• Canonical SMILES: CCOC(=O)/C=C\1/SCC(=O)N1CC(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C15H15FN2O4S/c1-2-22-15(21)7-14-18(13(20)9-23-14)8-12(19)17-11-5-3-4-10(16)6-11/h3-7H,2,8-9H2,1H3,(H,17,19)/b14-7+
• InChIKey: RDUWJGPIUSVVRO-VGOFMYFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(2E)-3-{[(3-fluorophenyl)carbamoyl]methyl}-4-oxo-1,3-thiazolidin-2-ylidene]acetate
• IUPAC Traditional name: ethyl 2-[(2E)-3-{[(3-fluorophenyl)carbamoyl]methyl}-4-oxo-1,3-thiazolidin-2-ylidene]acetate
• Synonyms: {3-[(3-Fluoro-phenylcarbamoyl)-methyl]-4-oxo-thiazolidin-2-ylidene}-acetic acid ethyl ester

Database IDs

• MDL Number: MFCD06654938
• PubChem SID: 164288098
• PubChem CID: 2435455

CALCULATED PROPERTIES

• Acid pKa: 12.185662
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7074993
• LogD (pH = 7.4): 1.7074922
• Log P: 1.7074994
• Molar Refractivity: 95.0081 cm^3
• Polarizability: 31.973923 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.904

Product Information

• Purity: 95%