tert-butyl 2-{[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-7-yl]oxy}acetate

• ChemBase ID: 199675
• Molecular Formular: C21H23NO5S
• Molecular Mass: 401.47602
• Monoisotopic Mass: 401.12969384
• SMILES: c1(c2nc(cs2)C)c(=O)c2c(oc1)cc(c(c2)CC)OCC(=O)OC(C)(C)C
• Canonical SMILES: CCc1cc2c(cc1OCC(=O)OC(C)(C)C)occ(c2=O)c1scc(n1)C
• InChI: InChI=1S/C21H23NO5S/c1-6-13-7-14-17(8-16(13)26-10-18(23)27-21(3,4)5)25-9-15(19(14)24)20-22-12(2)11-28-20/h7-9,11H,6,10H2,1-5H3
• InChIKey: DQWAXWNAGNQWTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-{[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-7-yl]oxy}acetate
• IUPAC Traditional name: tert-butyl 2-{[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxy}acetate

Database IDs

• PubChem SID: 164255585
• PubChem CID: 1804334

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9834316
• LogD (pH = 7.4): 3.983432
• Log P: 3.983432
• Molar Refractivity: 105.782 cm^3
• Polarizability: 40.95193 Å^3
• Polar Surface Area: 74.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds