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

• ChemBase ID: 232149
• Molecular Formular: C15H14Cl2N2O4S
• Molecular Mass: 389.25366
• Monoisotopic Mass: 388.0051333
• SMILES: N1(/C(=C/C(=O)OCC)/SCC1=O)CC(=O)Nc1cc(c(cc1)Cl)Cl
• Canonical SMILES: CCOC(=O)/C=C/1\SCC(=O)N1CC(=O)Nc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C15H14Cl2N2O4S/c1-2-23-15(22)6-14-19(13(21)8-24-14)7-12(20)18-9-3-4-10(16)11(17)5-9/h3-6H,2,7-8H2,1H3,(H,18,20)/b14-6-
• InChIKey: CHCITNHNHTUEGG-NSIKDUERSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03969717
• PubChem SID: 164288059
• PubChem CID: 2401375

CALCULATED PROPERTIES

• Acid pKa: 12.216154
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7728868
• LogD (pH = 7.4): 2.77288
• Log P: 2.7728868
• Molar Refractivity: 104.4013 cm^3
• Polarizability: 36.115788 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.157

Product Information

• Purity: 95%