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

• ChemBase ID: 254719
• Molecular Formular: C10H8N2O2S
• Molecular Mass: 220.24772
• Monoisotopic Mass: 220.03064851
• SMILES: C\1(=C/C(=O)c2ccncc2)/NC(=O)CS1
• Canonical SMILES: O=C(c1ccncc1)/C=C\1/SCC(=O)N1
• InChI: InChI=1S/C10H8N2O2S/c13-8(7-1-3-11-4-2-7)5-10-12-9(14)6-15-10/h1-5H,6H2,(H,12,14)/b10-5+
• InChIKey: LULWZDNJZMUUQD-BJMVGYQFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09863352
• PubChem SID: 164310629
• PubChem CID: 24245121

CALCULATED PROPERTIES

• Acid pKa: 12.245952
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.22753312
• LogD (pH = 7.4): 0.22933878
• Log P: 0.22936739
• Molar Refractivity: 67.6756 cm^3
• Polarizability: 22.03261 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 0.295

Product Information

• Purity: 95%