1-[[7-[(2-methylsulfanyl-2-thiophen-2-yl-ethanoyl)amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate

Systemtic Name: 1-[[7-[(2-methylsulfanyl-2-thiophen-2-yl-ethanoyl)amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate Openeye Name: 1-[[7-[[2-methylsulfanyl-2-(2-thienyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate CAS Name: 1-[[7-[[2-(methylthio)-1-oxo-2-thiophen-2-ylethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-4-pyridin-1-iumcarboxylate IUPAC Name: 1-[[7-[(2-methylsulfanyl-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate Traditional Name: 1-[[8-keto-7-[[2-(methylthio)-2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate Formula: C20H19N3O4S3 MolecularWeight: 461.57756

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Descriptors Computed from Structure

Canonical SMILES:

CSC(C1=CC=CS1)C(=O)NC2C3N(C2=O)C=C(CS3)C[N+]4=CC=C(C=C4)C(=O)[O-]

Isomeric SMILES

CSC(C1=CC=CS1)C(=O)NC2C3N(C2=O)C=C(CS3)C[N+]4=CC=C(C=C4)C(=O)[O-]

InChI

InChI=1S/C20H19N3O4S3/c1-28-16(14-3-2-8-29-14)17(24)21-15-18(25)23-10-12(11-30-19(15)23)9-22-6-4-13(5-7-22)20(26)27/h2-8,10,15-16,19H,9,11H2,1H3,(H-,21,24,26,27)