(6R,7R)-7-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-3-[[3-(1-methyl-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]methyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Systemtic Name: (6R,7R)-7-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-3-[[3-(1-methyl-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]methyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Openeye Name: (6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-[[3-(1-methyl-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate CAS Name: (6R,7R)-7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-methoxyimino-1-oxoethyl]amino]-3-[[3-(1-methyl-1,2,4-triazol-3-yl)-1-pyridin-1-iumyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(1-methyl-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Traditional Name: (6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-methyloximino-acetyl]amino]-8-keto-3-[[3-(1-methyl-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Formula: C22H21N9O5S2 MolecularWeight: 555.58944

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC(=N1)C2=C[N+](=CC=C2)CC3=C(N4C(C(C4=O)NC(=O)C(=NOC)C5=CSC(=N5)N)SC3)C(=O)[O-]

Isomeric SMILES

CN1C=NC(=N1)C2=C[N+](=CC=C2)CC3=C(N4[C@@H]([C@@H](C4=O)NC(=O)/C(=N\OC)/C5=CSC(=N5)N)SC3)C(=O)[O-]

InChI

InChI=1S/C22H21N9O5S2/c1-29-10-24-17(27-29)11-4-3-5-30(6-11)7-12-8-37-20-15(19(33)31(20)16(12)21(34)35)26-18(32)14(28-36-2)13-9-38-22(23)25-13/h3-6,9-10,15,20H,7-8H2,1-2H3,(H3-,23,25,26,32,34,35)/b28-14-/t15-,20-/m1/s1