7-[2-[2,5-bis(chloranyl)phenyl]sulfanylethanoylamino]-8-oxidanylidene-3-(1H-[1,2,4]triazolo[4,3-a][1,3,5]triazin-4-ium-5-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: 7-[2-[2,5-bis(chloranyl)phenyl]sulfanylethanoylamino]-8-oxidanylidene-3-(1H-[1,2,4]triazolo[4,3-a][1,3,5]triazin-4-ium-5-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-3-(1H-[1,2,4]triazolo[4,3-a][1,3,5]triazin-4-ium-5-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 7-[[2-[(2,5-dichlorophenyl)thio]-1-oxoethyl]amino]-8-oxo-3-[(1H-[1,2,4]triazolo[4,3-a][1,3,5]triazin-4-ium-5-ylthio)methylthio]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-3-(1H-[1,2,4]triazolo[4,3-a][1,3,5]triazin-4-ium-5-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 7-[[2-[(2,5-dichlorophenyl)thio]acetyl]amino]-8-keto-3-[(1H-[1,2,4]triazolo[4,3-a][1,3,5]triazin-4-ium-5-ylthio)methylthio]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C20H16Cl2N7O4S4+ MolecularWeight: 617.55154

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Descriptors Computed from Structure

Canonical SMILES:

C1C(=C(N2C(S1)C(C2=O)NC(=O)CSC3=C(C=CC(=C3)Cl)Cl)C(=O)O)SCSC4=NC=NC5=[N+]4C=NN5

Isomeric SMILES

C1C(=C(N2C(S1)C(C2=O)NC(=O)CSC3=C(C=CC(=C3)Cl)Cl)C(=O)O)SCSC4=NC=NC5=[N+]4C=NN5

InChI

InChI=1S/C20H15Cl2N7O4S4/c21-9-1-2-10(22)11(3-9)34-5-13(30)26-14-16(31)29-15(18(32)33)12(4-35-17(14)29)36-8-37-20-24-6-23-19-27-25-7-28(19)20/h1-3,6-7,14,17H,4-5,8H2,(H2,26,30,32,33)/p+1