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

• ChemBase ID: 312283
• Molecular Formular: C7H7N3O2S
• Molecular Mass: 197.21438
• Monoisotopic Mass: 197.02589748
• SMILES: c12c(c(cc(=O)[nH]2)O)sc(n1)NC
• Canonical SMILES: CNc1sc2c(n1)[nH]c(=O)cc2O
• InChI: InChI=1S/C7H7N3O2S/c1-8-7-10-6-5(13-7)3(11)2-4(12)9-6/h2H,1H3,(H3,8,9,10,11,12)
• InChIKey: VOVRAHNUMSFRIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 626226-54-8
• MDL Number: MFCD20503041

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.00734431
• LogD (pH = 7.4): -1.5970128
• Log P: 0.38631332
• Molar Refractivity: 52.1446 cm^3
• Polarizability: 17.670736 Å^3
• Polar Surface Area: 74.25 Å^2