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

• ChemBase ID: 161884
• Molecular Formular: C25H23N3O4S
• Molecular Mass: 461.53282
• Monoisotopic Mass: 461.14092723
• SMILES: c1(cnc(cc1)N(CCOc1cccc(c1)/C=C/1\SC(=O)NC1=O)C)OCc1ccccc1
• Canonical SMILES: O=C1NC(=O)/C(=C/c2cccc(c2)OCCN(c2ccc(cn2)OCc2ccccc2)C)/S1
• InChI: InChI=1S/C25H23N3O4S/c1-28(23-11-10-21(16-26-23)32-17-18-6-3-2-4-7-18)12-13-31-20-9-5-8-19(14-20)15-22-24(29)27-25(30)33-22/h2-11,14-16H,12-13,17H2,1H3,(H,27,29,30)/b22-15-
• InChIKey: QQHXAPZOYSKUDZ-JCMHNJIXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z)-5-{[3-(2-{[5-(benzyloxy)pyridin-2-yl](methyl)amino}ethoxy)phenyl]methylidene}-1,3-thiazolidine-2,4-dione
• IUPAC Traditional name: (5Z)-5-{[3-(2-{[5-(benzyloxy)pyridin-2-yl](methyl)amino}ethoxy)phenyl]methylidene}-1,3-thiazolidine-2,4-dione
• Synonyms: 5-[[3-[2-[Methyl[5-(phenylmethoxy)-2-pyridinyl]amino]ethoxy]phenyl]methylene]-2,4-thiazolidinedione; 5-{4-[2-[(5-Benzyloxypyridin-2-yl)methylamino]ethoxy]benzylidine}thiazolidine-2,4-dione

Database IDs

• CAS Number: 1076199-05-7
• PubChem SID: 162256019
• PubChem CID: 29973732

CALCULATED PROPERTIES

• Acid pKa: 7.905705
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.120334
• LogD (pH = 7.4): 4.4190373
• Log P: 4.5456395
• Molar Refractivity: 130.4342 cm^3
• Polarizability: 49.33504 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dimethyl Sulfoxide; Methanol
• Apperance: Yellow Solid