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

• ChemBase ID: 238997
• Molecular Formular: C12H11NO3S
• Molecular Mass: 249.28564
• Monoisotopic Mass: 249.04596422
• SMILES: C\1(=C/C(=O)c2c(OC)cccc2)/NC(=O)CS1
• Canonical SMILES: COc1ccccc1C(=O)/C=C\1/SCC(=O)N1
• InChI: InChI=1S/C12H11NO3S/c1-16-10-5-3-2-4-8(10)9(14)6-12-13-11(15)7-17-12/h2-6H,7H2,1H3,(H,13,15)/b12-6+
• InChIKey: YVCJTVFFQYQYEA-WUXMJOGZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655201
• PubChem SID: 164294907
• PubChem CID: 5798877

CALCULATED PROPERTIES

• Acid pKa: 12.239989
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2893685
• LogD (pH = 7.4): 1.289363
• Log P: 1.2893685
• Molar Refractivity: 76.2957 cm^3
• Polarizability: 25.442966 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 1.616

Product Information

• Purity: 95%