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

• ChemBase ID: 234505
• Molecular Formular: C12H11NO3S
• Molecular Mass: 249.28564
• Monoisotopic Mass: 249.04596422
• SMILES: C\1(=C/C(=O)c2ccc(cc2)OC)/NC(=O)CS1
• Canonical SMILES: COc1ccc(cc1)C(=O)/C=C\1/SCC(=O)N1
• InChI: InChI=1S/C12H11NO3S/c1-16-9-4-2-8(3-5-9)10(14)6-12-13-11(15)7-17-12/h2-6H,7H2,1H3,(H,13,15)/b12-6+
• InChIKey: NCDRCSXDLFLEDJ-WUXMJOGZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01468425
• PubChem SID: 164290415
• PubChem CID: 870593

CALCULATED PROPERTIES

• Acid pKa: 12.252772
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2893685
• LogD (pH = 7.4): 1.2893631
• Log P: 1.2893685
• Molar Refractivity: 76.2957 cm^3
• Polarizability: 25.440397 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 1.616

Product Information

• Purity: 95%