[3-[4-(2-cyanoethyl)-5-oxidanylidene-1,3,4-oxadiazin-2-yl]phenyl] 4-methylbenzenesulfonate

Systemtic Name: [3-[4-(2-cyanoethyl)-5-oxidanylidene-1,3,4-oxadiazin-2-yl]phenyl] 4-methylbenzenesulfonate Openeye Name: [3-[4-(2-cyanoethyl)-5-oxo-1,3,4-oxadiazin-2-yl]phenyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [3-[4-(2-cyanoethyl)-5-oxo-1,3,4-oxadiazin-2-yl]phenyl] ester IUPAC Name: [3-[4-(2-cyanoethyl)-5-oxo-1,3,4-oxadiazin-2-yl]phenyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [3-[4-(2-cyanoethyl)-5-keto-1,3,4-oxadiazin-2-yl]phenyl] ester Formula: C19H17N3O5S MolecularWeight: 399.42038

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC(=C2)C3=NN(C(=O)CO3)CCC#N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC(=C2)C3=NN(C(=O)CO3)CCC#N

InChI

InChI=1S/C19H17N3O5S/c1-14-6-8-17(9-7-14)28(24,25)27-16-5-2-4-15(12-16)19-21-22(11-3-10-20)18(23)13-26-19/h2,4-9,12H,3,11,13H2,1H3