5-({4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl}methyl)-2-imino-1,3-thiazolidin-4-one

• ChemBase ID: 797494
• Molecular Formular: C19H21N3O2S
• Molecular Mass: 355.45394
• Monoisotopic Mass: 355.13544793
• SMILES: S1C(=N)NC(=O)C1Cc1ccc(cc1)OCCc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CCOc1ccc(cc1)CC1SC(=N)NC1=O
• InChI: InChI=1S/C19H21N3O2S/c1-2-13-3-6-15(21-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(23)22-19(20)25-17/h3-8,12,17H,2,9-11H2,1H3,(H2,20,22,23)
• InChIKey: ABGJULHDDNEULW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl}methyl)-2-imino-1,3-thiazolidin-4-one
• IUPAC Traditional name: 5-({4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl}methyl)-2-imino-1,3-thiazolidin-4-one
• Synonyms: 5-{4-[2-(5-Ethyl-2-pyridyl)ethoxy]benzyl}-2-imino-4-thiazolidinone

Database IDs

• CAS Number: 105355-26-8

CALCULATED PROPERTIES

• Acid pKa: 8.872299
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2282152
• LogD (pH = 7.4): 3.5656016
• Log P: 3.585592
• Molar Refractivity: 109.8628 cm^3
• Polarizability: 38.572502 Å^3
• Polar Surface Area: 75.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%