N-(4-methylphenyl)-2-[(2E)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide

• ChemBase ID: 233734
• Molecular Formular: C12H12N2O2S
• Molecular Mass: 248.30088
• Monoisotopic Mass: 248.06194863
• SMILES: C\1(=C/C(=O)Nc2ccc(cc2)C)/NC(=O)CS1
• Canonical SMILES: O=C(Nc1ccc(cc1)C)/C=C\1/SCC(=O)N1
• InChI: InChI=1S/C12H12N2O2S/c1-8-2-4-9(5-3-8)13-10(15)6-12-14-11(16)7-17-12/h2-6H,7H2,1H3,(H,13,15)(H,14,16)/b12-6+
• InChIKey: GJXAMSUVGWUBBP-WUXMJOGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methylphenyl)-2-[(2E)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
• IUPAC Traditional name: N-(4-methylphenyl)-2-[(2E)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
• Synonyms: (2E)-N-(4-methylphenyl)-2-(4-oxo-1,3-thiazolidin-2-ylidene)acetamide

Database IDs

• MDL Number: MFCD04621656
• PubChem SID: 164289644
• PubChem CID: 5891516

CALCULATED PROPERTIES

• Acid pKa: 12.220308
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.640524
• LogD (pH = 7.4): 1.6405182
• Log P: 1.640524
• Molar Refractivity: 79.3339 cm^3
• Polarizability: 25.824032 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.327

Product Information

• Purity: 95%