2-(ethylamino)-7-hydroxy-4H,5H-[1,3]thiazolo[4,5-b]pyridin-5-one

• ChemBase ID: 312069
• Molecular Formular: C8H9N3O2S
• Molecular Mass: 211.24096
• Monoisotopic Mass: 211.04154754
• SMILES: c12c(c(cc(=O)[nH]2)O)sc(n1)NCC
• Canonical SMILES: CCNc1sc2c(n1)[nH]c(=O)cc2O
• InChI: InChI=1S/C8H9N3O2S/c1-2-9-8-11-7-6(14-8)4(12)3-5(13)10-7/h3H,2H2,1H3,(H3,9,10,11,12,13)
• InChIKey: LQUYAPJYCANBOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-7-hydroxy-4H,5H-[1,3]thiazolo[4,5-b]pyridin-5-one
• IUPAC Traditional name: 2-(ethylamino)-7-hydroxy-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
• Synonyms: 2-(ethylamino)-7-hydroxy[1,3]thiazolo[4,5-b]pyridin-5(4H)-one

Database IDs

• CAS Number: 674807-08-0
• MDL Number: MFCD20503028

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.42692935
• LogD (pH = 7.4): -1.1414204
• Log P: 0.74312127
• Molar Refractivity: 56.8932 cm^3
• Polarizability: 19.487158 Å^3
• Polar Surface Area: 74.25 Å^2