2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide

• ChemBase ID: 222186
• Molecular Formular: C17H17N3O5S
• Molecular Mass: 375.39898
• Monoisotopic Mass: 375.08889166
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)Nc1sc(nn1)C)C
• Canonical SMILES: COc1cc(OC)cc2c1c(C)c(c(=O)o2)CC(=O)Nc1nnc(s1)C
• InChI: InChI=1S/C17H17N3O5S/c1-8-11(7-14(21)18-17-20-19-9(2)26-17)16(22)25-13-6-10(23-3)5-12(24-4)15(8)13/h5-6H,7H2,1-4H3,(H,18,20,21)
• InChIKey: UYRZZZJEBAJVRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
• IUPAC Traditional name: 2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide

Database IDs

• PubChem SID: 164278096
• PubChem CID: 39377755

CALCULATED PROPERTIES

• Acid pKa: 10.170292
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3039412
• LogD (pH = 7.4): 1.3032367
• Log P: 1.3039517
• Molar Refractivity: 96.903 cm^3
• Polarizability: 35.87288 Å^3
• Polar Surface Area: 99.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds