2-cyano-N-(2,4-dichlorophenyl)-2-[(2Z)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide

• ChemBase ID: 252289
• Molecular Formular: C18H11Cl2N3O2S
• Molecular Mass: 404.26984
• Monoisotopic Mass: 402.99490297
• SMILES: C\1(=C(\C(=O)Nc2c(cc(cc2)Cl)Cl)/C#N)/N(C(=O)CS1)c1ccccc1
• Canonical SMILES: N#C/C(=C\1/SCC(=O)N1c1ccccc1)/C(=O)Nc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C18H11Cl2N3O2S/c19-11-6-7-15(14(20)8-11)22-17(25)13(9-21)18-23(16(24)10-26-18)12-4-2-1-3-5-12/h1-8H,10H2,(H,22,25)/b18-13-
• InChIKey: ISJOXNPFBGTERG-AQTBWJFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-(2,4-dichlorophenyl)-2-[(2Z)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
• IUPAC Traditional name: 2-cyano-N-(2,4-dichlorophenyl)-2-[(2Z)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
• Synonyms: (2Z)-2-cyano-N-(2,4-dichlorophenyl)-2-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)acetamide

Database IDs

• MDL Number: MFCD08444263
• PubChem SID: 164308199
• PubChem CID: 16227149

CALCULATED PROPERTIES

• Acid pKa: 11.678213
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.028685
• LogD (pH = 7.4): 4.0286636
• Log P: 4.028685
• Molar Refractivity: 113.6302 cm^3
• Polarizability: 39.135098 Å^3
• Polar Surface Area: 73.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.539

Product Information

• Purity: 95%