7-[[(2E)-2-(4-formamidopyrimidin-2-yl)-2-(methylsulfanylmethoxyimino)ethanoyl]amino]-8-oxidanylidene-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Systemtic Name: 7-[[(2E)-2-(4-formamidopyrimidin-2-yl)-2-(methylsulfanylmethoxyimino)ethanoyl]amino]-8-oxidanylidene-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Openeye Name: 7-[[(2E)-2-(4-formamidopyrimidin-2-yl)-2-(methylsulfanylmethoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate CAS Name: 7-[[(2E)-2-(4-formamido-2-pyrimidinyl)-2-[(methylthio)methoxyimino]-1-oxoethyl]amino]-8-oxo-3-(1-pyridin-1-iumylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name: 7-[[(2E)-2-(4-formamidopyrimidin-2-yl)-2-(methylsulfanylmethoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Traditional Name: 7-[[(2E)-2-(4-formamidopyrimidin-2-yl)-2-[(methylthio)methyloximino]acetyl]amino]-8-keto-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Formula: C22H21N7O6S2 MolecularWeight: 543.57544

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Descriptors Computed from Structure

Canonical SMILES:

CSCON=C(C1=NC=CC(=N1)NC=O)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)[O-]

Isomeric SMILES

CSCO/N=C(\C1=NC=CC(=N1)NC=O)/C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)[O-]

InChI

InChI=1S/C22H21N7O6S2/c1-36-12-35-27-15(18-23-6-5-14(25-18)24-11-30)19(31)26-16-20(32)29-17(22(33)34)13(10-37-21(16)29)9-28-7-3-2-4-8-28/h2-8,11,16,21H,9-10,12H2,1H3,(H2-,23,24,25,26,30,31,33,34)/b27-15+