7-[[2-[(2-azanyl-2-oxidanylidene-ethyl)carbamoylamino]-2-thiophen-2-yl-ethanoyl]amino]-3-[(1-oxidanidylpyridin-1-ium-2-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-oxidanidylpyridin-1-ium-2-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-oxidopyridin-1-ium-2-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-2-pyridin-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-oxidopyridin-1-ium-2-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-oxidopyridin-1-ium-2-yl)thio]methyl]-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:

C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CS3)NC(=O)NCC(=O)N)C(=O)O)CSC4=CC=CC=[N+]4[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=CC=CC=[N+]4[O-]

InChI

InChI=1S/C22H22N6O7S3/c23-13(29)8-24-22(34)26-15(12-4-3-7-36-12)18(30)25-16-19(31)28-17(21(32)33)11(10-38-20(16)28)9-37-14-5-1-2-6-27(14)35/h1-7,15-16,20H,8-10H2,(H2,23,29)(H,25,30)(H,32,33)(H2,24,26,34)