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

• ChemBase ID: 184775
• Molecular Formular: C23H26N2O6S
• Molecular Mass: 458.52734
• Monoisotopic Mass: 458.15115756
• SMILES: c1(c2nc(sc2)C)c(=O)c2c(oc1)cc(c(c2)CCC)OC(=O)CNC(=O)OC(C)(C)C
• Canonical SMILES: CCCc1cc2c(cc1OC(=O)CNC(=O)OC(C)(C)C)occ(c2=O)c1csc(n1)C
• InChI: InChI=1S/C23H26N2O6S/c1-6-7-14-8-15-19(29-11-16(21(15)27)17-12-32-13(2)25-17)9-18(14)30-20(26)10-24-22(28)31-23(3,4)5/h8-9,11-12H,6-7,10H2,1-5H3,(H,24,28)
• InChIKey: FGQVCNMGKHPSHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240685
• PubChem CID: 1788022

CALCULATED PROPERTIES

• Acid pKa: 12.861971
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.0830607
• LogD (pH = 7.4): 4.083062
• Log P: 4.0830636
• Molar Refractivity: 118.6256 cm^3
• Polarizability: 45.87837 Å^3
• Polar Surface Area: 103.82 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds