7-[[2-(ethenylcarbamoylamino)-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-(ethenylcarbamoylamino)-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: 3-[(6-methoxy-1-oxido-pyridazin-1-ium-3-yl)sulfanylmethyl]-8-oxo-7-[[2-(2-thienyl)-2-(vinylcarbamoylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 7-[[2-[[(ethenylamino)-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-(ethenylcarbamoylamino)-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: 8-keto-3-[[(6-methoxy-1-oxido-pyridazin-1-ium-3-yl)thio]methyl]-7-[[2-(2-thienyl)-2-(vinylcarbamoylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C22H22N6O7S3 MolecularWeight: 578.64108

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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)NC=C)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)NC=C)SC2)C(=O)O)[O-]

InChI

InChI=1S/C22H22N6O7S3/c1-3-23-22(33)25-15(12-5-4-8-36-12)18(29)24-16-19(30)27-17(21(31)32)11(10-38-20(16)27)9-37-13-6-7-14(35-2)28(34)26-13/h3-8,15-16,20H,1,9-10H2,2H3,(H,24,29)(H,31,32)(H2,23,25,33)