[3-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-oxidanidyl-1-propyl-imidazolidin-3-ium-4-yl] 3-cyanobenzoate

Systemtic Name: [3-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-oxidanidyl-1-propyl-imidazolidin-3-ium-4-yl] 3-cyanobenzoate Openeye Name: [3-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-oxido-1-propyl-imidazolidin-3-ium-4-yl] 3-cyanobenzoate CAS Name: 3-cyanobenzoic acid [3-[5-(methylthio)-1,3,4-thiadiazol-2-yl]-3-oxido-1-propyl-4-imidazolidin-3-iumyl] ester IUPAC Name: [3-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-oxido-1-propylimidazolidin-3-ium-4-yl] 3-cyanobenzoate Traditional Name: 3-cyanobenzoic acid [3-[5-(methylthio)-1,3,4-thiadiazol-2-yl]-3-oxido-1-propyl-imidazolidin-3-ium-4-yl] ester Formula: C17H19N5O3S2 MolecularWeight: 405.49446

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1CC([N+](C1)(C2=NN=C(S2)SC)[O-])OC(=O)C3=CC=CC(=C3)C#N

Isomeric SMILES

CCCN1CC([N+](C1)(C2=NN=C(S2)SC)[O-])OC(=O)C3=CC=CC(=C3)C#N

InChI

InChI=1S/C17H19N5O3S2/c1-3-7-21-10-14(22(24,11-21)16-19-20-17(26-2)27-16)25-15(23)13-6-4-5-12(8-13)9-18/h4-6,8,14H,3,7,10-11H2,1-2H3