methyl 4-{[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]methyl}benzoate

• ChemBase ID: 250216
• Molecular Formular: C16H17NO5S
• Molecular Mass: 335.37488
• Monoisotopic Mass: 335.08274365
• SMILES: C\1(=C\C(=O)OCC)/N(C(=O)CS1)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: CCOC(=O)/C=C/1\SCC(=O)N1Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C16H17NO5S/c1-3-22-15(19)8-14-17(13(18)10-23-14)9-11-4-6-12(7-5-11)16(20)21-2/h4-8H,3,9-10H2,1-2H3/b14-8-
• InChIKey: QJMCPVFRLRMAST-ZSOIEALJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]methyl}benzoate
• IUPAC Traditional name: methyl 4-{[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]methyl}benzoate
• Synonyms: methyl 4-{[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]methyl}benzoate

Database IDs

• MDL Number: MFCD05268977
• PubChem SID: 164306126
• PubChem CID: 2100486

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3804622
• LogD (pH = 7.4): 2.3804622
• Log P: 2.3804622
• Molar Refractivity: 97.0677 cm^3
• Polarizability: 33.61338 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 2.61

Product Information

• Purity: 95%