ethyl 2-[(2Z)-4-oxo-3-[(phenylcarbamoyl)methyl]-1,3-thiazolidin-2-ylidene]acetate

• ChemBase ID: 232056
• Molecular Formular: C15H16N2O4S
• Molecular Mass: 320.36354
• Monoisotopic Mass: 320.083078
• SMILES: N1(/C(=C/C(=O)OCC)/SCC1=O)CC(=O)Nc1ccccc1
• Canonical SMILES: CCOC(=O)/C=C/1\SCC(=O)N1CC(=O)Nc1ccccc1
• InChI: InChI=1S/C15H16N2O4S/c1-2-21-15(20)8-14-17(13(19)10-22-14)9-12(18)16-11-6-4-3-5-7-11/h3-8H,2,9-10H2,1H3,(H,16,18)/b14-8-
• InChIKey: JNFYSHGFPHMVJC-ZSOIEALJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(2Z)-4-oxo-3-[(phenylcarbamoyl)methyl]-1,3-thiazolidin-2-ylidene]acetate
• IUPAC Traditional name: ethyl 2-[(2Z)-4-oxo-3-[(phenylcarbamoyl)methyl]-1,3-thiazolidin-2-ylidene]acetate
• Synonyms: (4-Oxo-3-phenylcarbamoylmethyl-thiazolidin-2-ylidene)-acetic acid ethyl ester

Database IDs

• MDL Number: MFCD04621516
• PubChem SID: 164287966
• PubChem CID: 2393583

CALCULATED PROPERTIES

• Acid pKa: 12.240741
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5647973
• LogD (pH = 7.4): 1.5647912
• Log P: 1.5647974
• Molar Refractivity: 94.7917 cm^3
• Polarizability: 32.229263 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.503

Product Information

• Purity: 95%