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

Systemtic Name: 3-[[6-(2-azanylethylsulfanyl)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]methyl]-7-[[(2E)-2-(2-azanyl-1,3-thiazol-4-yl)-2-ethoxyimino-ethanoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 3-[[6-(2-aminoethylsulfanyl)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]methyl]-7-[[(2E)-2-(2-aminothiazol-4-yl)-2-ethoxyimino-acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 3-[[6-(2-aminoethylthio)-2-pyrrolo[1,2-a]pyrazin-2-iumyl]methyl]-7-[[(2E)-2-(2-amino-4-thiazolyl)-2-ethoxyimino-1-oxoethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 3-[[6-(2-aminoethylsulfanyl)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]methyl]-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 3-[[6-(2-aminoethylthio)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]methyl]-7-[[(2E)-2-(2-aminothiazol-4-yl)-2-ethyloximino-acetyl]amino]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C24H27N8O5S3+ MolecularWeight: 603.71678

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Descriptors Computed from Structure

Canonical SMILES:

CCON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC5=CC=C(N5C=C4)SCCN)C(=O)O

Isomeric SMILES

CCO/N=C(\C1=CSC(=N1)N)/C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC5=CC=C(N5C=C4)SCCN)C(=O)O

InChI

InChI=1S/C24H26N8O5S3/c1-2-37-29-17(15-12-40-24(26)27-15)20(33)28-18-21(34)32-19(23(35)36)13(11-39-22(18)32)9-30-6-7-31-14(10-30)3-4-16(31)38-8-5-25/h3-4,6-7,10,12,18,22H,2,5,8-9,11,25H2,1H3,(H3-,26,27,28,33,35,36)/p+1/b29-17+