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

• ChemBase ID: 232666
• Molecular Formular: C15H15NO4S
• Molecular Mass: 305.3489
• Monoisotopic Mass: 305.07217897
• SMILES: N1(/C(=C/C(=O)OCC)/SCC1=O)CC(=O)c1ccccc1
• Canonical SMILES: CCOC(=O)/C=C/1\SCC(=O)N1CC(=O)c1ccccc1
• InChI: InChI=1S/C15H15NO4S/c1-2-20-15(19)8-14-16(13(18)10-21-14)9-12(17)11-6-4-3-5-7-11/h3-8H,2,9-10H2,1H3/b14-8-
• InChIKey: OEBUBYXMVZJCMG-ZSOIEALJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(2Z)-4-oxo-3-(2-oxo-2-phenylethyl)-1,3-thiazolidin-2-ylidene]acetate
• IUPAC Traditional name: ethyl 2-[(2Z)-4-oxo-3-(2-oxo-2-phenylethyl)-1,3-thiazolidin-2-ylidene]acetate
• Synonyms: ethyl (2Z)-[4-oxo-3-(2-oxo-2-phenylethyl)-1,3-thiazolidin-2-ylidene]acetate

Database IDs

• MDL Number: MFCD04623517
• PubChem SID: 164288576
• PubChem CID: 2398085

CALCULATED PROPERTIES

• Acid pKa: 14.45927
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8847345
• LogD (pH = 7.4): 1.8847345
• Log P: 1.8847345
• Molar Refractivity: 90.3315 cm^3
• Polarizability: 31.068052 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.789

Product Information

• Purity: 95%