[pyridin-1-ium-1-ylsulfanyl-(pyridin-2-ylamino)methyl] 8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Systemtic Name: [pyridin-1-ium-1-ylsulfanyl-(pyridin-2-ylamino)methyl] 8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Openeye Name: [pyridin-1-ium-1-ylsulfanyl-(2-pyridylamino)methyl] 8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate CAS Name: 8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid [(1-pyridin-1-iumylthio)-(2-pyridinylamino)methyl] ester IUPAC Name: [pyridin-1-ium-1-ylsulfanyl-(pyridin-2-ylamino)methyl] 8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Traditional Name: 8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid [(pyridin-1-ium-1-ylthio)-(2-pyridylamino)methyl] ester Formula: C18H17N4O3S2+ MolecularWeight: 401.48258

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Descriptors Computed from Structure

Canonical SMILES:

C1C=C(N2C(S1)CC2=O)C(=O)OC(NC3=CC=CC=N3)S[N+]4=CC=CC=C4

Isomeric SMILES

C1C=C(N2C(S1)CC2=O)C(=O)OC(NC3=CC=CC=N3)S[N+]4=CC=CC=C4

InChI

InChI=1S/C18H17N4O3S2/c23-15-12-16-22(15)13(7-11-26-16)17(24)25-18(20-14-6-2-3-8-19-14)27-21-9-4-1-5-10-21/h1-10,16,18H,11-12H2,(H,19,20)/q+1