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

• ChemBase ID: 240597
• Molecular Formular: C11H8ClNO2S
• Molecular Mass: 253.70472
• Monoisotopic Mass: 252.99642718
• SMILES: C\1(=C/C(=O)c2cc(Cl)ccc2)/NC(=O)CS1
• Canonical SMILES: O=C1CS/C(=C/C(=O)c2cccc(c2)Cl)/N1
• InChI: InChI=1S/C11H8ClNO2S/c12-8-3-1-2-7(4-8)9(14)5-11-13-10(15)6-16-11/h1-5H,6H2,(H,13,15)/b11-5+
• InChIKey: JRGMCBIWDZWFLJ-VZUCSPMQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06362472
• PubChem SID: 164296507
• PubChem CID: 6221738

CALCULATED PROPERTIES

• Acid pKa: 12.248817
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0510845
• LogD (pH = 7.4): 2.051079
• Log P: 2.0510845
• Molar Refractivity: 74.6373 cm^3
• Polarizability: 24.808447 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 2.185

Product Information

• Purity: 95%