(5Z)-5-[(4-{2-[(pyridin-2-yl)amino]ethoxy}phenyl)methylidene]-1,3-thiazolidine-2,4-dione

• ChemBase ID: 177174
• Molecular Formular: C17H15N3O3S
• Molecular Mass: 341.3843
• Monoisotopic Mass: 341.08341236
• SMILES: c1c(ccc(c1)/C=C/1\SC(=O)NC1=O)OCCNc1ncccc1
• Canonical SMILES: O=C1NC(=O)/C(=C/c2ccc(cc2)OCCNc2ccccn2)/S1
• InChI: InChI=1S/C17H15N3O3S/c21-16-14(24-17(22)20-16)11-12-4-6-13(7-5-12)23-10-9-19-15-3-1-2-8-18-15/h1-8,11H,9-10H2,(H,18,19)(H,20,21,22)/b14-11-
• InChIKey: GFMJDJHGHVLTLE-KAMYIIQDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z)-5-[(4-{2-[(pyridin-2-yl)amino]ethoxy}phenyl)methylidene]-1,3-thiazolidine-2,4-dione
• IUPAC Traditional name: (5Z)-5-({4-[2-(pyridin-2-ylamino)ethoxy]phenyl}methylidene)-1,3-thiazolidine-2,4-dione
• Synonyms: 5-[[4-[2-(2-Pyridinylamino)ethoxy]phenyl]methylene]-2,4-thiazolidinedione; 5-[4-[N-(2-Pyridylamino)ethoxy]benzylidene]thiazolidine-2,4-dione

Database IDs

• CAS Number: 643764-88-9
• PubChem SID: 164233084
• PubChem CID: 29986739

CALCULATED PROPERTIES

• Acid pKa: 7.9246426
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3454304
• LogD (pH = 7.4): 2.1623204
• Log P: 2.147986
• Molar Refractivity: 95.1236 cm^3
• Polarizability: 35.395382 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide
• Apperance: N/A

DETAILS

Toronto Research Chemicals - P991900

Rosiglitazone intermediate.