1H,2H-[1,3]thiazolo[5,4-b]pyridin-2-one

• ChemBase ID: 292290
• Molecular Formular: C6H4N2OS
• Molecular Mass: 152.17376
• Monoisotopic Mass: 152.00443376
• SMILES: O=c1[nH]c2c(s1)nccc2
• Canonical SMILES: O=c1sc2c([nH]1)cccn2
• InChI: InChI=1S/C6H4N2OS/c9-6-8-4-2-1-3-7-5(4)10-6/h1-3H,(H,8,9)
• InChIKey: HXNDHWLIFLZUKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 90180-85-1
• PubChem SID: 180677821
• PubChem CID: 13323937

CALCULATED PROPERTIES

• Acid pKa: 10.527054
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3618195
• LogD (pH = 7.4): 1.3659347
• Log P: 1.3662995
• Molar Refractivity: 40.8641 cm^3
• Polarizability: 14.848184 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%