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

• ChemBase ID: 217302
• Molecular Formular: C21H22N2O5S
• Molecular Mass: 414.47478
• Monoisotopic Mass: 414.12494281
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)Nc2nccs2)OC(CC1)(C)C
• Canonical SMILES: O=C(Nc1nccs1)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C21H22N2O5S/c1-11-12(2)19(25)27-18-13-5-6-21(3,4)28-14(13)9-15(17(11)18)26-10-16(24)23-20-22-7-8-29-20/h7-9H,5-6,10H2,1-4H3,(H,22,23,24)
• InChIKey: CDZCWXCYOOHPFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273212
• PubChem CID: 8016681

CALCULATED PROPERTIES

• Acid pKa: 10.474794
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5998936
• LogD (pH = 7.4): 3.5995517
• Log P: 3.599899
• Molar Refractivity: 109.1253 cm^3
• Polarizability: 41.467724 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