(2E)-2-[2-(3,5-dimethylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one

• ChemBase ID: 234267
• Molecular Formular: C13H13NO2S
• Molecular Mass: 247.31282
• Monoisotopic Mass: 247.06669966
• SMILES: C\1(=C/C(=O)c2cc(cc(c2)C)C)/NC(=O)CS1
• Canonical SMILES: O=C(c1cc(C)cc(c1)C)/C=C\1/SCC(=O)N1
• InChI: InChI=1S/C13H13NO2S/c1-8-3-9(2)5-10(4-8)11(15)6-13-14-12(16)7-17-13/h3-6H,7H2,1-2H3,(H,14,16)/b13-6+
• InChIKey: YJOZNRBAKVSPJY-AWNIVKPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-[2-(3,5-dimethylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
• IUPAC Traditional name: (2E)-2-[2-(3,5-dimethylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
• Synonyms: (2E)-2-[2-(3,5-dimethylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one

Database IDs

• MDL Number: MFCD05267648
• PubChem SID: 164290177
• PubChem CID: 5742533

CALCULATED PROPERTIES

• Acid pKa: 12.251562
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4738824
• LogD (pH = 7.4): 2.4738772
• Log P: 2.4738827
• Molar Refractivity: 79.9149 cm^3
• Polarizability: 26.434576 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 2.394

Product Information

• Purity: 95%