sodium (6R,7R)-7-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-ethoxyimino-ethanoyl]amino]-3-[(E)-3-[4-[5-(N-cyano-C-oxidanidyl-carbonimidoyl)-1,2-oxazol-3-yl]pyridin-1-ium-1-yl]prop-1-enyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Systemtic Name: sodium (6R,7R)-7-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-ethoxyimino-ethanoyl]amino]-3-[(E)-3-[4-[5-(N-cyano-C-oxidanidyl-carbonimidoyl)-1,2-oxazol-3-yl]pyridin-1-ium-1-yl]prop-1-enyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Openeye Name: sodium (6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-ethoxyimino-acetyl]amino]-3-[(E)-3-[4-[5-(N-cyano-C-oxido-carbonimidoyl)isoxazol-3-yl]pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate CAS Name: sodium (6R,7R)-7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-ethoxyimino-1-oxoethyl]amino]-3-[(E)-3-[4-[5-[cyanoimino(oxido)methyl]-3-isoxazolyl]-1-pyridin-1-iumyl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name: sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[(E)-3-[4-[5-(N-cyano-C-oxidocarbonimidoyl)-1,2-oxazol-3-yl]pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Traditional Name: sodium (6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-ethyloximino-acetyl]amino]-3-[(E)-3-[4-[5-(N-cyano-C-oxido-carbonimidoyl)isoxazol-3-yl]pyridin-1-ium-1-yl]prop-1-enyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Formula: C27H22N9NaO7S2 MolecularWeight: 671.63945

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Descriptors Computed from Structure

Canonical SMILES:

CCON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C=CC[N+]4=CC=C(C=C4)C5=NOC(=C5)C(=NC#N)[O-])C(=O)[O-].[Na+]

Isomeric SMILES

CCO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)/C=C/C[N+]4=CC=C(C=C4)C5=NOC(=C5)C(=NC#N)[O-])C(=O)[O-].[Na+]

InChI

InChI=1S/C27H23N9O7S2.Na/c1-2-42-34-19(17-12-45-27(29)31-17)23(38)32-20-24(39)36-21(26(40)41)15(11-44-25(20)36)4-3-7-35-8-5-14(6-9-35)16-10-18(43-33-16)22(37)30-13-28;/h3-6,8-10,12,20,25H,2,7,11H2,1H3,(H4-,29,30,31,32,37,38,40,41);/q;+1/p-1/b4-3+,34-19-;/t20-,25-;/m1./s1