(2E)-2-[2-oxo-2-(pyridin-3-yl)ethylidene]-1,3-thiazolidin-4-one

• ChemBase ID: 254817
• Molecular Formular: C10H8N2O2S
• Molecular Mass: 220.24772
• Monoisotopic Mass: 220.03064851
• SMILES: C\1(=C/C(=O)c2cnccc2)/NC(=O)CS1
• Canonical SMILES: O=C1CS/C(=C/C(=O)c2cccnc2)/N1
• InChI: InChI=1S/C10H8N2O2S/c13-8(7-2-1-3-11-5-7)4-10-12-9(14)6-15-10/h1-5H,6H2,(H,12,14)/b10-4+
• InChIKey: LJKHRMZMBYAGQN-ONNFQVAWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-[2-oxo-2-(pyridin-3-yl)ethylidene]-1,3-thiazolidin-4-one
• IUPAC Traditional name: (2E)-2-[2-oxo-2-(pyridin-3-yl)ethylidene]-1,3-thiazolidin-4-one
• Synonyms: 2-(2-oxo-2-pyridin-3-ylethylidene)-1,3-thiazolidin-4-one

Database IDs

• MDL Number: MFCD09863387
• PubChem SID: 164310727
• PubChem CID: 24250749

CALCULATED PROPERTIES

• Acid pKa: 12.23739
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.22249542
• LogD (pH = 7.4): 0.22927448
• Log P: 0.22936739
• Molar Refractivity: 67.6756 cm^3
• Polarizability: 22.032831 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.295

Product Information

• Purity: 95%