methyl 2-acetamido-5-phenyl-[1,3]thiazolo[4,5-b]pyridine-7-carboxylate

• ChemBase ID: 115341
• Molecular Formular: C16H13N3O3S
• Molecular Mass: 327.35772
• Monoisotopic Mass: 327.06776229
• SMILES: n1c(sc2c1nc(cc2C(=O)OC)c1ccccc1)NC(=O)C
• Canonical SMILES: COC(=O)c1cc(nc2c1sc(n2)NC(=O)C)c1ccccc1
• InChI: InChI=1S/C16H13N3O3S/c1-9(20)17-16-19-14-13(23-16)11(15(21)22-2)8-12(18-14)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,17,18,19,20)
• InChIKey: UYRKXKPDXYSCTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-acetamido-5-phenyl-[1,3]thiazolo[4,5-b]pyridine-7-carboxylate
• IUPAC Traditional name: methyl 2-acetamido-5-phenyl-[1,3]thiazolo[4,5-b]pyridine-7-carboxylate
• Synonyms: methyl 2-(acetylamino)-5-phenyl[1,3]thiazolo[4,5-b]pyridine-7-carboxylate

Database IDs

• MDL Number: MFCD16496227
• PubChem SID: 162100036
• PubChem CID: 33676962

CALCULATED PROPERTIES

• Acid pKa: 10.728299
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1793144
• LogD (pH = 7.4): 3.1791232
• Log P: 3.179317
• Molar Refractivity: 87.6704 cm^3
• Polarizability: 34.338882 Å^3
• Polar Surface Area: 81.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.682

Product Information

• Purity: 95+%