7-formamido-8-oxidanylidene-3-piperazin-1-yl-7-(pyridin-1-ium-1-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Systemtic Name: 7-formamido-8-oxidanylidene-3-piperazin-1-yl-7-(pyridin-1-ium-1-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Openeye Name: 7-formamido-8-oxo-3-piperazin-1-yl-7-(pyridin-1-ium-1-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate CAS Name: 7-formamido-8-oxo-3-(1-piperazinyl)-7-[(1-pyridin-1-iumylthio)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name: 7-formamido-8-oxo-3-piperazin-1-yl-7-(pyridin-1-ium-1-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Traditional Name: 7-formamido-8-keto-3-piperazino-7-[(pyridin-1-ium-1-ylthio)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Formula: C18H21N5O4S2 MolecularWeight: 435.52044

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1)C2=C(N3C(C(C3=O)(CS[N+]4=CC=CC=C4)NC=O)SC2)C(=O)[O-]

Isomeric SMILES

C1CN(CCN1)C2=C(N3C(C(C3=O)(CS[N+]4=CC=CC=C4)NC=O)SC2)C(=O)[O-]

InChI

InChI=1S/C18H21N5O4S2/c24-12-20-18(11-29-22-6-2-1-3-7-22)16(27)23-14(15(25)26)13(10-28-17(18)23)21-8-4-19-5-9-21/h1-3,6-7,12,17,19H,4-5,8-11H2,(H-,20,24,25,26)