7-[[2-[(2-azanyl-2-oxidanylidene-ethyl)carbamoylamino]-2-thiophen-2-yl-ethanoyl]amino]-3-[(6-methoxy-1-oxidanidyl-pyridazin-1-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-methoxy-1-oxidanidyl-pyridazin-1-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-methoxy-1-oxido-pyridazin-1-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-methoxy-1-oxido-3-pyridazin-1-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-methoxy-1-oxidopyridazin-1-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]-8-keto-3-[[(6-methoxy-1-oxido-pyridazin-1-ium-3-yl)thio]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C22H23N7O8S3 MolecularWeight: 609.65512

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Descriptors Computed from Structure

Canonical SMILES:

COC1=[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

COC1=[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/C22H23N7O8S3/c1-37-14-5-4-13(27-29(14)36)39-8-10-9-40-20-16(19(32)28(20)17(10)21(33)34)25-18(31)15(11-3-2-6-38-11)26-22(35)24-7-12(23)30/h2-6,15-16,20H,7-9H2,1H3,(H2,23,30)(H,25,31)(H,33,34)(H2,24,26,35)