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

• ChemBase ID: 217122
• Molecular Formular: C19H16N2O4S
• Molecular Mass: 368.40634
• Monoisotopic Mass: 368.083078
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)Nc1nccs1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)Nc1nccs1
• InChI: InChI=1S/C19H16N2O4S/c1-9-11(3)24-15-8-16-13(6-12(9)15)10(2)14(18(23)25-16)7-17(22)21-19-20-4-5-26-19/h4-6,8H,7H2,1-3H3,(H,20,21,22)
• InChIKey: JIUWMSNLOFDQLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273032
• PubChem CID: 8016530

CALCULATED PROPERTIES

• Acid pKa: 10.38249
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.252076
• LogD (pH = 7.4): 3.2516408
• Log P: 3.2520823
• Molar Refractivity: 98.4451 cm^3
• Polarizability: 37.722557 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