2-methyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxo-4H-chromen-7-yl acetate

• ChemBase ID: 185269
• Molecular Formular: C16H13NO4S
• Molecular Mass: 315.34372
• Monoisotopic Mass: 315.0565289
• SMILES: c1(c2nc(sc2)C)c(=O)c2c(oc1C)cc(OC(=O)C)cc2
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)oc(c(c2=O)c1csc(n1)C)C
• InChI: InChI=1S/C16H13NO4S/c1-8-15(13-7-22-9(2)17-13)16(19)12-5-4-11(21-10(3)18)6-14(12)20-8/h4-7H,1-3H3
• InChIKey: TWVFAFGGICGXQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxo-4H-chromen-7-yl acetate
• IUPAC Traditional name: 2-methyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl acetate

Database IDs

• PubChem SID: 164241179
• PubChem CID: 728393

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3146071
• LogD (pH = 7.4): 2.3146098
• Log P: 2.3146098
• Molar Refractivity: 81.9688 cm^3
• Polarizability: 31.13195 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds