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

Systemtic Name: [3-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-oxidanidyl-1-propyl-imidazolidin-3-ium-4-yl] 4-nitrobenzoate Openeye Name: [3-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-oxido-1-propyl-imidazolidin-3-ium-4-yl] 4-nitrobenzoate CAS Name: 4-nitrobenzoic 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] 4-nitrobenzoate Traditional Name: 4-nitrobenzoic acid [3-[5-(methylthio)-1,3,4-thiadiazol-2-yl]-3-oxido-1-propyl-imidazolidin-3-ium-4-yl] ester Formula: C16H19N5O5S2 MolecularWeight: 425.48256

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H19N5O5S2/c1-3-8-19-9-13(21(25,10-19)15-17-18-16(27-2)28-15)26-14(22)11-4-6-12(7-5-11)20(23)24/h4-7,13H,3,8-10H2,1-2H3