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

• ChemBase ID: 234716
• Molecular Formular: C12H11NO2S
• Molecular Mass: 233.28624
• Monoisotopic Mass: 233.0510496
• SMILES: C\1(=C/C(=O)c2c(C)cccc2)/NC(=O)CS1
• Canonical SMILES: O=C1CS/C(=C/C(=O)c2ccccc2C)/N1
• InChI: InChI=1S/C12H11NO2S/c1-8-4-2-3-5-9(8)10(14)6-12-13-11(15)7-16-12/h2-6H,7H2,1H3,(H,13,15)/b12-6+
• InChIKey: WIBUPYDOTYSKFW-WUXMJOGZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06336999
• PubChem SID: 164290626
• PubChem CID: 2120108

CALCULATED PROPERTIES

• Acid pKa: 12.252039
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9604611
• LogD (pH = 7.4): 1.9604558
• Log P: 1.9604613
• Molar Refractivity: 74.8737 cm^3
• Polarizability: 24.672155 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.895

Product Information

• Purity: 95%