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

• ChemBase ID: 219649
• Molecular Formular: C22H16N2O4S
• Molecular Mass: 404.43844
• Monoisotopic Mass: 404.083078
• SMILES: c1(nc2c(s1)cccc2)NC(=O)Cc1c(c2c(oc1=O)cc1c(c2)c(co1)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)Nc1nc2c(s1)cccc2
• InChI: InChI=1S/C22H16N2O4S/c1-11-10-27-17-9-18-14(7-13(11)17)12(2)15(21(26)28-18)8-20(25)24-22-23-16-5-3-4-6-19(16)29-22/h3-7,9-10H,8H2,1-2H3,(H,23,24,25)
• InChIKey: ZFYCBBYKYNQGKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275559
• PubChem CID: 4869179

CALCULATED PROPERTIES

• Acid pKa: 10.359142
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.533948
• LogD (pH = 7.4): 4.5334888
• Log P: 4.533954
• Molar Refractivity: 109.1577 cm^3
• Polarizability: 43.455044 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