7-[[(4-nitrophenyl)carbonylamino]-pyridin-1-ium-1-ylsulfanyl-methyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Systemtic Name: 7-[[(4-nitrophenyl)carbonylamino]-pyridin-1-ium-1-ylsulfanyl-methyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Openeye Name: 7-[[(4-nitrobenzoyl)amino]-pyridin-1-ium-1-ylsulfanyl-methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate CAS Name: 7-[[[(4-nitrophenyl)-oxomethyl]amino]-(1-pyridin-1-iumylthio)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name: 7-[[(4-nitrobenzoyl)amino]-pyridin-1-ium-1-ylsulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Traditional Name: 8-keto-7-[[(4-nitrobenzoyl)amino]-(pyridin-1-ium-1-ylthio)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Formula: C20H16N4O6S2 MolecularWeight: 472.49424

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Descriptors Computed from Structure

Canonical SMILES:

C1C=C(N2C(S1)C(C2=O)C(NC(=O)C3=CC=C(C=C3)[N+](=O)[O-])S[N+]4=CC=CC=C4)C(=O)[O-]

Isomeric SMILES

C1C=C(N2C(S1)C(C2=O)C(NC(=O)C3=CC=C(C=C3)[N+](=O)[O-])S[N+]4=CC=CC=C4)C(=O)[O-]

InChI

InChI=1S/C20H16N4O6S2/c25-16(12-4-6-13(7-5-12)24(29)30)21-17(32-22-9-2-1-3-10-22)15-18(26)23-14(20(27)28)8-11-31-19(15)23/h1-10,15,17,19H,11H2,(H-,21,25,27,28)