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

• ChemBase ID: 181538
• Molecular Formular: C22H24N2O6S
• Molecular Mass: 444.50076
• Monoisotopic Mass: 444.1355075
• SMILES: c1(c2nc(cs2)C)c(=O)c2c(oc1)cc(c(c2)CC)OC(=O)CNC(=O)OC(C)(C)C
• Canonical SMILES: CCc1cc2c(cc1OC(=O)CNC(=O)OC(C)(C)C)occ(c2=O)c1scc(n1)C
• InChI: InChI=1S/C22H24N2O6S/c1-6-13-7-14-17(28-10-15(19(14)26)20-24-12(2)11-31-20)8-16(13)29-18(25)9-23-21(27)30-22(3,4)5/h7-8,10-11H,6,9H2,1-5H3,(H,23,27)
• InChIKey: GZRVCQBKVYEENP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237448
• PubChem CID: 1761638

CALCULATED PROPERTIES

• Acid pKa: 12.762878
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6384943
• LogD (pH = 7.4): 3.638493
• Log P: 3.6384947
• Molar Refractivity: 114.0246 cm^3
• Polarizability: 44.049698 Å^3
• Polar Surface Area: 103.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds