pyridin-1-ium-4-ylsulfanylmethyl 8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Systemtic Name: pyridin-1-ium-4-ylsulfanylmethyl 8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Openeye Name: pyridin-1-ium-4-ylsulfanylmethyl 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 (4-pyridin-1-iumylthio)methyl ester IUPAC Name: pyridin-1-ium-4-ylsulfanylmethyl 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-4-ylthio)methyl ester Formula: C13H13N2O3S2+ MolecularWeight: 309.38392

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Descriptors Computed from Structure

Canonical SMILES:

C1C=C(N2C(S1)CC2=O)C(=O)OCSC3=CC=[NH+]C=C3

Isomeric SMILES

C1C=C(N2C(S1)CC2=O)C(=O)OCSC3=CC=[NH+]C=C3

InChI

InChI=1S/C13H12N2O3S2/c16-11-7-12-15(11)10(3-6-19-12)13(17)18-8-20-9-1-4-14-5-2-9/h1-5,12H,6-8H2/p+1