N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase ID: 218482
• Molecular Formular: C23H24N2O5S
• Molecular Mass: 440.51206
• Monoisotopic Mass: 440.14059288
• SMILES: c1(nc(c(s1)C(=O)C)C)NC(=O)Cc1c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)Nc1nc(c(s1)C(=O)C)C
• InChI: InChI=1S/C23H24N2O5S/c1-11-15-8-14-6-7-23(4,5)30-17(14)10-18(15)29-21(28)16(11)9-19(27)25-22-24-12(2)20(31-22)13(3)26/h8,10H,6-7,9H2,1-5H3,(H,24,25,27)
• InChIKey: FERHZIDRVQDYIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC Traditional name: N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

Database IDs

• PubChem SID: 164274392
• PubChem CID: 16408444

CALCULATED PROPERTIES

• Acid pKa: 10.341798
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.225365
• LogD (pH = 7.4): 3.2248874
• Log P: 3.225371
• Molar Refractivity: 117.6223 cm^3
• Polarizability: 44.45116 Å^3
• Polar Surface Area: 94.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds