7-[[2-[(2-azanyl-2-oxidanylidene-ethyl)carbamoylamino]-2-thiophen-2-yl-ethanoyl]amino]-3-[(1-oxidanidylpyridazin-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-[(1-oxidanidylpyridazin-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-[(1-oxidopyridazin-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-[[(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-[(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-[[(1-oxidopyridazin-1-ium-3-yl)thio]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C21H21N7O7S3 MolecularWeight: 579.62914

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Descriptors Computed from Structure

Canonical SMILES:

C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CS3)NC(=O)NCC(=O)N)C(=O)O)CSC4=N[N+](=CC=C4)[O-]

Isomeric SMILES

C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CS3)NC(=O)NCC(=O)N)C(=O)O)CSC4=N[N+](=CC=C4)[O-]

InChI

InChI=1S/C21H21N7O7S3/c22-12(29)7-23-21(34)25-14(11-3-2-6-36-11)17(30)24-15-18(31)28-16(20(32)33)10(9-38-19(15)28)8-37-13-4-1-5-27(35)26-13/h1-6,14-15,19H,7-9H2,(H2,22,29)(H,24,30)(H,32,33)(H2,23,25,34)