7-[[(2E)-2-(2-azanyl-1,3-thiazol-4-yl)-2-(1H-1,2,4-triazol-5-ylmethoxyimino)ethanoyl]amino]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Systemtic Name: 7-[[(2E)-2-(2-azanyl-1,3-thiazol-4-yl)-2-(1H-1,2,4-triazol-5-ylmethoxyimino)ethanoyl]amino]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Openeye Name: 7-[[(2E)-2-(2-aminothiazol-4-yl)-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetyl]amino]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate CAS Name: 7-[[(2E)-2-(2-amino-4-thiazolyl)-1-oxo-2-(1H-1,2,4-triazol-5-ylmethoxyimino)ethyl]amino]-3-[[(1-methyl-4-pyridin-1-iumyl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name: 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetyl]amino]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Traditional Name: 7-[[(2E)-2-(2-aminothiazol-4-yl)-2-(1H-1,2,4-triazol-5-ylmethyloximino)acetyl]amino]-8-keto-3-[[(1-methylpyridin-1-ium-4-yl)thio]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Formula: C22H21N9O5S3 MolecularWeight: 587.65444

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=CC=C(C=C1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOCC4=NC=NN4)C5=CSC(=N5)N)SC2)C(=O)[O-]

Isomeric SMILES

C[N+]1=CC=C(C=C1)SCC2=C(N3C(C(C3=O)NC(=O)/C(=N/OCC4=NC=NN4)/C5=CSC(=N5)N)SC2)C(=O)[O-]

InChI

InChI=1S/C22H21N9O5S3/c1-30-4-2-12(3-5-30)37-7-11-8-38-20-16(19(33)31(20)17(11)21(34)35)27-18(32)15(13-9-39-22(23)26-13)29-36-6-14-24-10-25-28-14/h2-5,9-10,16,20H,6-8H2,1H3,(H4-,23,24,25,26,27,28,32,34,35)/b29-15+