7-[[2-[(2-azanyl-2-oxidanylidene-ethyl)carbamoylamino]-2-thiophen-2-yl-ethanoyl]amino]-3-[(6-ethyl-2-oxidanidyl-pyridazin-2-ium-3-yl)sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: 7-[[2-[(2-azanyl-2-oxidanylidene-ethyl)carbamoylamino]-2-thiophen-2-yl-ethanoyl]amino]-3-[(6-ethyl-2-oxidanidyl-pyridazin-2-ium-3-yl)sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 7-[[2-[(2-amino-2-oxo-ethyl)carbamoylamino]-2-(2-thienyl)acetyl]amino]-3-[(6-ethyl-2-oxido-pyridazin-2-ium-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 7-[[2-[[[(2-amino-2-oxoethyl)amino]-oxomethyl]amino]-1-oxo-2-thiophen-2-ylethyl]amino]-3-[[(6-ethyl-2-oxido-3-pyridazin-2-iumyl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 7-[[2-[(2-amino-2-oxoethyl)carbamoylamino]-2-thiophen-2-ylacetyl]amino]-3-[(6-ethyl-2-oxidopyridazin-2-ium-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 7-[[2-[(2-amino-2-keto-ethyl)carbamoylamino]-2-(2-thienyl)acetyl]amino]-3-[[(6-ethyl-2-oxido-pyridazin-2-ium-3-yl)thio]methyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C23H25N7O7S3 MolecularWeight: 607.6823

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=N[N+](=C(C=C1)SCC2=C(N3C(C(C3=O)NC(=O)C(C4=CC=CS4)NC(=O)NCC(=O)N)SC2)C(=O)O)[O-]

Isomeric SMILES

CCC1=N[N+](=C(C=C1)SCC2=C(N3C(C(C3=O)NC(=O)C(C4=CC=CS4)NC(=O)NCC(=O)N)SC2)C(=O)O)[O-]

InChI

InChI=1S/C23H25N7O7S3/c1-2-12-5-6-15(30(37)28-12)39-9-11-10-40-21-17(20(33)29(21)18(11)22(34)35)26-19(32)16(13-4-3-7-38-13)27-23(36)25-8-14(24)31/h3-7,16-17,21H,2,8-10H2,1H3,(H2,24,31)(H,26,32)(H,34,35)(H2,25,27,36)