8-oxidanylidene-7-(2-phenoxyethanoylamino)-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Systemtic Name: 8-oxidanylidene-7-(2-phenoxyethanoylamino)-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Openeye Name: 8-oxo-7-[(2-phenoxyacetyl)amino]-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate CAS Name: 8-oxo-7-[(1-oxo-2-phenoxyethyl)amino]-3-(1-pyridin-1-iumylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name: 8-oxo-7-[(2-phenoxyacetyl)amino]-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Traditional Name: 8-keto-7-[(2-phenoxyacetyl)amino]-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Formula: C21H19N3O5S MolecularWeight: 425.45766

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1C(=C(N2C(S1)C(C2=O)NC(=O)COC3=CC=CC=C3)C(=O)[O-])C[N+]4=CC=CC=C4

Isomeric SMILES

C1C(=C(N2C(S1)C(C2=O)NC(=O)COC3=CC=CC=C3)C(=O)[O-])C[N+]4=CC=CC=C4

InChI

InChI=1S/C21H19N3O5S/c25-16(12-29-15-7-3-1-4-8-15)22-17-19(26)24-18(21(27)28)14(13-30-20(17)24)11-23-9-5-2-6-10-23/h1-10,17,20H,11-13H2,(H-,22,25,27,28)