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

• ChemBase ID: 252288
• Molecular Formular: C21H19N3O2S
• Molecular Mass: 377.45946
• Monoisotopic Mass: 377.11979786
• SMILES: C\1(=C(\C(=O)Nc2ccc(cc2)C(C)C)/C#N)/N(C(=O)CS1)c1ccccc1
• Canonical SMILES: CC(c1ccc(cc1)NC(=O)/C(=C/1\SCC(=O)N1c1ccccc1)/C#N)C
• InChI: InChI=1S/C21H19N3O2S/c1-14(2)15-8-10-16(11-9-15)23-20(26)18(12-22)21-24(19(25)13-27-21)17-6-4-3-5-7-17/h3-11,14H,13H2,1-2H3,(H,23,26)/b21-18-
• InChIKey: KMEUNTKKSXKILK-UZYVYHOESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444262
• PubChem SID: 164308198
• PubChem CID: 16227148

CALCULATED PROPERTIES

• Acid pKa: 13.023032
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.065605
• LogD (pH = 7.4): 4.065604
• Log P: 4.065605
• Molar Refractivity: 118.2114 cm^3
• Polarizability: 40.767952 Å^3
• Polar Surface Area: 73.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.042

Product Information

• Purity: 95%