(2E)-3-methyl-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one

• ChemBase ID: 237377
• Molecular Formular: C13H13NO2S
• Molecular Mass: 247.31282
• Monoisotopic Mass: 247.06669966
• SMILES: C\1(=C/C(=O)c2c(C)cccc2)/N(C(=O)CS1)C
• Canonical SMILES: O=C1CS/C(=C/C(=O)c2ccccc2C)/N1C
• InChI: InChI=1S/C13H13NO2S/c1-9-5-3-4-6-10(9)11(15)7-13-14(2)12(16)8-17-13/h3-7H,8H2,1-2H3/b13-7+
• InChIKey: YSQSLFIVXOKSGK-NTUHNPAUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655075
• PubChem SID: 164293287
• PubChem CID: 6248443

CALCULATED PROPERTIES

• Acid pKa: 14.223194
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1841373
• LogD (pH = 7.4): 2.1841373
• Log P: 2.1841373
• Molar Refractivity: 79.7704 cm^3
• Polarizability: 26.512459 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.642

Product Information

• Purity: 95%