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

• ChemBase ID: 795777
• Molecular Formular: C18H17N3O3S
• Molecular Mass: 355.41088
• Monoisotopic Mass: 355.09906242
• SMILES: S1C(=O)NC(=O)C1=Cc1ccc(cc1)OCCN(c1ncccc1)C
• Canonical SMILES: O=C1NC(=O)C(=Cc2ccc(cc2)OCCN(c2ccccn2)C)S1
• InChI: InChI=1S/C18H17N3O3S/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/h2-9,12H,10-11H2,1H3,(H,20,22,23)
• InChIKey: HCDYSWMAMRPMST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)methylidene]-1,3-thiazolidine-2,4-dione
• IUPAC Traditional name: 5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)methylidene]-1,3-thiazolidine-2,4-dione
• Synonyms: 5-[4-[2-[N-Methyl-N-(2-pyridinyl)aMino]ethoxy]benzylidene]-2,4-thiazolidinedione

Database IDs

• CAS Number: 122320-74-5

CALCULATED PROPERTIES

• Acid pKa: 7.9180245
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0845933
• LogD (pH = 7.4): 2.8161654
• Log P: 2.8223715
• Molar Refractivity: 99.3584 cm^3
• Polarizability: 37.232727 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%