1-[acetamido-(8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)-phenyl-methyl]pyridin-1-ium-4-carboxylate

Systemtic Name: 1-[acetamido-(8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)-phenyl-methyl]pyridin-1-ium-4-carboxylate Openeye Name: 1-[acetamido-(8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)-phenyl-methyl]pyridin-1-ium-4-carboxylate CAS Name: 1-[acetamido-(8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)-phenylmethyl]-4-pyridin-1-iumcarboxylate IUPAC Name: 1-[acetamido-(8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)-phenylmethyl]pyridin-1-ium-4-carboxylate Traditional Name: 1-[acetamido-(8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)-phenyl-methyl]pyridin-1-ium-4-carboxylate Formula: C21H19N3O4S MolecularWeight: 409.45826

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(C1=CN2C(CC2=O)SC1)(C3=CC=CC=C3)[N+]4=CC=C(C=C4)C(=O)[O-]

Isomeric SMILES

CC(=O)NC(C1=CN2C(CC2=O)SC1)(C3=CC=CC=C3)[N+]4=CC=C(C=C4)C(=O)[O-]

InChI

InChI=1S/C21H19N3O4S/c1-14(25)22-21(16-5-3-2-4-6-16,23-9-7-15(8-10-23)20(27)28)17-12-24-18(26)11-19(24)29-13-17/h2-10,12,19H,11,13H2,1H3,(H-,22,25,27,28)