methyl 2-{2-[2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]-1,3-thiazol-4-yl}acetate

• ChemBase ID: 219686
• Molecular Formular: C23H24N2O7S
• Molecular Mass: 472.51086
• Monoisotopic Mass: 472.13042212
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)Nc1nc(CC(=O)OC)cs1
• Canonical SMILES: COC(=O)Cc1csc(n1)NC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C23H24N2O7S/c1-12-7-19(28)31-21-14-5-6-23(2,3)32-15(14)9-16(20(12)21)30-10-17(26)25-22-24-13(11-33-22)8-18(27)29-4/h7,9,11H,5-6,8,10H2,1-4H3,(H,24,25,26)
• InChIKey: CKQKDBOWPMLGCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{2-[2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]-1,3-thiazol-4-yl}acetate
• IUPAC Traditional name: methyl 2-{2-[2-({4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]-1,3-thiazol-4-yl}acetate

Database IDs

• PubChem SID: 164275596
• PubChem CID: 16409577

CALCULATED PROPERTIES

• Acid pKa: 10.46351
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.3738365
• LogD (pH = 7.4): 3.3734846
• Log P: 3.3738413
• Molar Refractivity: 120.4729 cm^3
• Polarizability: 45.983334 Å^3
• Polar Surface Area: 113.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds