2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(1,3-thiazol-2-yl)acetamide

• ChemBase ID: 218039
• Molecular Formular: C20H20N2O4S
• Molecular Mass: 384.4488
• Monoisotopic Mass: 384.11437813
• SMILES: c1(c(c(=O)oc2c1c(OCC(=C)C)cc(c2)C)CC(=O)Nc1nccs1)C
• Canonical SMILES: CC(=C)COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)Nc1nccs1
• InChI: InChI=1S/C20H20N2O4S/c1-11(2)10-25-15-7-12(3)8-16-18(15)13(4)14(19(24)26-16)9-17(23)22-20-21-5-6-27-20/h5-8H,1,9-10H2,2-4H3,(H,21,22,23)
• InChIKey: SXDSBCHRDOYDEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: 2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-(1,3-thiazol-2-yl)acetamide

Database IDs

• PubChem SID: 164273949
• PubChem CID: 16408021

CALCULATED PROPERTIES

• Acid pKa: 10.343605
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7103305
• LogD (pH = 7.4): 3.7098536
• Log P: 3.7103374
• Molar Refractivity: 104.3622 cm^3
• Polarizability: 39.39709 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds