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

• ChemBase ID: 182004
• Molecular Formular: C17H13NO6S
• Molecular Mass: 359.35322
• Monoisotopic Mass: 359.04635814
• SMILES: c1(c2nc(sc2)C)c(=O)c2c(c(c(OC(=O)C)cc2)OC(=O)C)oc1
• Canonical SMILES: CC(=O)Oc1c(ccc2c1occ(c2=O)c1csc(n1)C)OC(=O)C
• InChI: InChI=1S/C17H13NO6S/c1-8-18-13(7-25-8)12-6-22-16-11(15(12)21)4-5-14(23-9(2)19)17(16)24-10(3)20/h4-7H,1-3H3
• InChIKey: KWXNAEXBUJFDAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(acetyloxy)-3-(2-methyl-1,3-thiazol-4-yl)-4-oxo-4H-chromen-7-yl acetate
• IUPAC Traditional name: 8-(acetyloxy)-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl acetate

Database IDs

• PubChem SID: 164237914
• PubChem CID: 1181809

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7197953
• LogD (pH = 7.4): 1.7197981
• Log P: 1.7197981
• Molar Refractivity: 87.2821 cm^3
• Polarizability: 33.810795 Å^3
• Polar Surface Area: 91.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds