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

• ChemBase ID: 217442
• Molecular Formular: C20H20N2O5S
• Molecular Mass: 400.4482
• Monoisotopic Mass: 400.10929275
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)Nc1nccs1
• Canonical SMILES: O=C(Nc1nccs1)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C20H20N2O5S/c1-11-8-16(24)26-18-12-4-5-20(2,3)27-13(12)9-14(17(11)18)25-10-15(23)22-19-21-6-7-28-19/h6-9H,4-5,10H2,1-3H3,(H,21,22,23)
• InChIKey: XJMBEEYXFUKFPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273352
• PubChem CID: 8016761

CALCULATED PROPERTIES

• Acid pKa: 10.474794
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.204343
• LogD (pH = 7.4): 3.2040012
• Log P: 3.2043486
• Molar Refractivity: 104.7682 cm^3
• Polarizability: 39.63728 Å^3
• Polar Surface Area: 86.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds