4,6-Dimethyl-1,1-Dioxo-2-(2-Oxo-2-Phenylethyl)-[1,2]Thiazolo[5,4-b]Pyridin-3-One
[CAS 108361-85-9]

Identification

• Name: 4,6-Dimethyl-1,1-Dioxo-2-(2-Oxo-2-Phenylethyl)-[1,2]Thiazolo[5,4-b]Pyridin-3-One
• Synonyms: 4,6-Dimethyl-1,1-Dioxo-2-(2-Oxo-2-Phenyl-Ethyl)Isothiazolo[5,4-B]Pyridin-3-One; 4,6-Dimethyl-1,1-Dioxo-2-(2-Oxo-2-Phenylethyl)-3-Isothiazolo[5,4-B]Pyridinone; 1,1-Diketo-2-(2-Keto-2-Phenyl-Ethyl)-4,6-Dimethyl-Isothiazolo[5,4-B]Pyridin-3-One
• Molecular Formula: C₁₆H₁₄N₂O₄S
• Molecular Weight: 330.36
• CAS Registry Number: 108361-85-9
• SMILES: C2=C(N=C1[S](=O)(=O)N(C(=O)C1=C2C)CC(=O)C3=CC=CC=C3)C
• InChI: 1S/C16H14N2O4S/c1-10-8-11(2)17-15-14(10)16(20)18(23(15,21)22)9-13(19)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
• InChIKey: MVJRNFYKVCYUEI-UHFFFAOYSA-N

Properties

• Density: 1.403g/cm³ (Cal.)
• Boiling point: 577.498°C at 760 mmHg (Cal.)
• Flash point: 303.06°C (Cal.)

References

• (1): Philip Prathipati, Ngai Ling Ma* and Thomas H. Keller. Global Bayesian Models for the Prioritization of Antitubercular Agents, J. Chem. Inf. Model., 2008, 48 (12), pp 2362–2370