7-[[(2E)-2-(5-azanyl-1,2,4-thiadiazol-3-yl)-2-methoxyimino-ethanoyl]amino]-3-[[6-(2-hydroxyethylsulfanyl)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]methyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: 7-[[(2E)-2-(5-azanyl-1,2,4-thiadiazol-3-yl)-2-methoxyimino-ethanoyl]amino]-3-[[6-(2-hydroxyethylsulfanyl)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]methyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyimino-acetyl]amino]-3-[[6-(2-hydroxyethylsulfanyl)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyimino-1-oxoethyl]amino]-3-[[6-(2-hydroxyethylthio)-2-pyrrolo[1,2-a]pyrazin-2-iumyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[6-(2-hydroxyethylsulfanyl)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methyloximino-acetyl]amino]-3-[[6-(2-hydroxyethylthio)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]methyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C22H23N8O6S3+ MolecularWeight: 591.66302

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Descriptors Computed from Structure

Canonical SMILES:

CON=C(C1=NSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC5=CC=C(N5C=C4)SCCO)C(=O)O

Isomeric SMILES

CO/N=C(\C1=NSC(=N1)N)/C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC5=CC=C(N5C=C4)SCCO)C(=O)O

InChI

InChI=1S/C22H22N8O6S3/c1-36-26-14(17-25-22(23)39-27-17)18(32)24-15-19(33)30-16(21(34)35)11(10-38-20(15)30)8-28-4-5-29-12(9-28)2-3-13(29)37-7-6-31/h2-5,9,15,20,31H,6-8,10H2,1H3,(H3-,23,24,25,27,32,34,35)/p+1/b26-14+