N-(4-methyl-1,3-thiazol-2-yl)-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase ID: 223424
• Molecular Formular: C20H18N2O4S
• Molecular Mass: 382.43292
• Monoisotopic Mass: 382.09872807
• SMILES: c12c(c(c(c(=O)o1)CC(=O)Nc1nc(cs1)C)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)Nc1scc(n1)C
• InChI: InChI=1S/C20H18N2O4S/c1-9-7-25-17-12(4)18-14(5-13(9)17)11(3)15(19(24)26-18)6-16(23)22-20-21-10(2)8-27-20/h5,7-8H,6H2,1-4H3,(H,21,22,23)
• InChIKey: GJCCJMKGTFLEOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methyl-1,3-thiazol-2-yl)-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC Traditional name: N-(4-methyl-1,3-thiazol-2-yl)-2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

Database IDs

• PubChem SID: 164279334
• PubChem CID: 49652216

CALCULATED PROPERTIES

• Acid pKa: 10.382193
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6973064
• LogD (pH = 7.4): 3.6968706
• Log P: 3.6973126
• Molar Refractivity: 102.9281 cm^3
• Polarizability: 39.479057 Å^3
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds