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

• ChemBase ID: 233186
• Molecular Formular: C12H13NO2S
• Molecular Mass: 235.30212
• Monoisotopic Mass: 235.06669966
• SMILES: C1(=O)N(CC(=O)c2ccc(cc2)C)CCS1
• Canonical SMILES: O=C(c1ccc(cc1)C)CN1CCSC1=O
• InChI: InChI=1S/C12H13NO2S/c1-9-2-4-10(5-3-9)11(14)8-13-6-7-16-12(13)15/h2-5H,6-8H2,1H3
• InChIKey: WBRZXEUTQCVWSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660494
• PubChem SID: 164289096
• PubChem CID: 4982597

CALCULATED PROPERTIES

• Acid pKa: 15.952825
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1054177
• LogD (pH = 7.4): 2.1054177
• Log P: 2.1054177
• Molar Refractivity: 65.3557 cm^3
• Polarizability: 24.938784 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.872

Product Information

• Purity: 95%