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

• ChemBase ID: 312850
• Molecular Formular: C18H20ClN3O3S
• Molecular Mass: 393.8877
• Monoisotopic Mass: 393.0913902
• SMILES: c1ccnc(c1)N(CCOc1ccc(cc1)CC1SC(=O)NC1=O)C.Cl
• Canonical SMILES: O=C1NC(=O)C(S1)Cc1ccc(cc1)OCCN(c1ccccn1)C.Cl
• InChI: InChI=1S/C18H19N3O3S.ClH/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15;/h2-9,15H,10-12H2,1H3,(H,20,22,23);1H
• InChIKey: XRSCTTPDKURIIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)methyl]-1,3-thiazolidine-2,4-dione hydrochloride
• IUPAC Traditional name: rosiglitazone hydrochloride
• Synonyms: Rosiglitazone HCl

Database IDs

• CAS Number: 302543-62-0

CALCULATED PROPERTIES

• Acid pKa: 6.844312
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.151827
• LogD (pH = 7.4): 2.2077625
• Log P: 2.446348
• Molar Refractivity: 97.7899 cm^3
• Polarizability: 37.403675 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: PPAR

Product Information

• Salt Data: HCl