N-(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: 217518
• Molecular Formular: C20H20N2O4S
• Molecular Mass: 384.4488
• Monoisotopic Mass: 384.11437813
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)Nc1nccs1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)Nc1nccs1
• InChI: InChI=1S/C20H20N2O4S/c1-11-13-8-12-4-5-20(2,3)26-15(12)10-16(13)25-18(24)14(11)9-17(23)22-19-21-6-7-27-19/h6-8,10H,4-5,9H2,1-3H3,(H,21,22,23)
• InChIKey: JPUMHDDVQMIVAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(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-(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: 164273428
• PubChem CID: 8016804

CALCULATED PROPERTIES

• Acid pKa: 10.389168
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4039073
• LogD (pH = 7.4): 3.403479
• Log P: 3.403914
• Molar Refractivity: 102.8439 cm^3
• Polarizability: 38.92237 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds