5-({4-[2-(5-ethylpyridin-2-yl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

• ChemBase ID: 313206
• Molecular Formular: C19H18N2O4S
• Molecular Mass: 370.42222
• Monoisotopic Mass: 370.09872807
• SMILES: c1(cnc(cc1)C(=O)COc1ccc(cc1)CC1SC(=O)NC1=O)CC
• Canonical SMILES: CCc1ccc(nc1)C(=O)COc1ccc(cc1)CC1SC(=O)NC1=O
• InChI: InChI=1S/C19H18N2O4S/c1-2-12-5-8-15(20-10-12)16(22)11-25-14-6-3-13(4-7-14)9-17-18(23)21-19(24)26-17/h3-8,10,17H,2,9,11H2,1H3,(H,21,23,24)
• InChIKey: IRNJSRAGRIZIHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({4-[2-(5-ethylpyridin-2-yl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione
• IUPAC Traditional name: 5-({4-[2-(5-ethylpyridin-2-yl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione
• Synonyms: MSDC-0160

Database IDs

• CAS Number: 146062-49-9

CALCULATED PROPERTIES

• Acid pKa: 6.6136503
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1154168
• LogD (pH = 7.4): 2.325123
• Log P: 3.1480453
• Molar Refractivity: 98.1307 cm^3
• Polarizability: 38.096706 Å^3
• Polar Surface Area: 85.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base