N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxamide

• ChemBase ID: 226056
• Molecular Formular: C21H17N3O4S
• Molecular Mass: 407.44238
• Monoisotopic Mass: 407.09397704
• SMILES: c12oc(c(c(=O)c2cccc1C(=O)Nc1sc(nn1)COC)C)c1ccccc1
• Canonical SMILES: COCc1nnc(s1)NC(=O)c1cccc2c1oc(c1ccccc1)c(c2=O)C
• InChI: InChI=1S/C21H17N3O4S/c1-12-17(25)14-9-6-10-15(19(14)28-18(12)13-7-4-3-5-8-13)20(26)22-21-24-23-16(29-21)11-27-2/h3-10H,11H2,1-2H3,(H,22,24,26)
• InChIKey: PZUHMBQJEFBIBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxamide
• IUPAC Traditional name: N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide

Database IDs

• PubChem SID: 164281966
• PubChem CID: 71692037

CALCULATED PROPERTIES

• Acid pKa: 6.8891253
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.8465662
• LogD (pH = 7.4): 2.3004816
• Log P: 2.8630598
• Molar Refractivity: 112.5604 cm^3
• Polarizability: 41.06118 Å^3
• Polar Surface Area: 90.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds