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

• ChemBase ID: 234717
• Molecular Formular: C9H7NO3S
• Molecular Mass: 209.22178
• Monoisotopic Mass: 209.01466409
• SMILES: C\1(=C/C(=O)c2occc2)/NC(=O)CS1
• Canonical SMILES: O=C1CS/C(=C/C(=O)c2ccco2)/N1
• InChI: InChI=1S/C9H7NO3S/c11-6(7-2-1-3-13-7)4-9-10-8(12)5-14-9/h1-4H,5H2,(H,10,12)/b9-4+
• InChIKey: XALRCXXRWJXPSZ-RUDMXATFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06336998
• PubChem SID: 164290627
• PubChem CID: 2120106

CALCULATED PROPERTIES

• Acid pKa: 12.015329
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.50728637
• LogD (pH = 7.4): 0.50727767
• Log P: 0.5072865
• Molar Refractivity: 62.2234 cm^3
• Polarizability: 19.848223 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251 - 253°C
• Hydrophobicity(logP): 0.572

Product Information

• Purity: 95%