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

• ChemBase ID: 181955
• Molecular Formular: C18H17NO4S
• Molecular Mass: 343.39688
• Monoisotopic Mass: 343.08782903
• SMILES: c1(c2nc(cs2)C)c(=O)c2c(oc1C)cc(c(c2)CC)OC(=O)C
• Canonical SMILES: CCc1cc2c(cc1OC(=O)C)oc(c(c2=O)c1scc(n1)C)C
• InChI: InChI=1S/C18H17NO4S/c1-5-12-6-13-15(7-14(12)23-11(4)20)22-10(3)16(17(13)21)18-19-9(2)8-24-18/h6-8H,5H2,1-4H3
• InChIKey: TYTWXYSDYBZJEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-7-yl acetate
• IUPAC Traditional name: 6-ethyl-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl acetate

Database IDs

• PubChem SID: 164237865
• PubChem CID: 927855

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2725995
• LogD (pH = 7.4): 3.2726
• Log P: 3.2726
• Molar Refractivity: 91.611 cm^3
• Polarizability: 34.723553 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds