7-[[(2E)-2-(5-azanyl-1,2,4-thiadiazol-3-yl)-2-ethoxyimino-ethanoyl]amino]-3-[[2,6-bis(azanyl)-3-ethyl-1,2-dihydropyrimidin-3-ium-4-yl]sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Systemtic Name: 7-[[(2E)-2-(5-azanyl-1,2,4-thiadiazol-3-yl)-2-ethoxyimino-ethanoyl]amino]-3-[[2,6-bis(azanyl)-3-ethyl-1,2-dihydropyrimidin-3-ium-4-yl]sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Openeye Name: 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyimino-acetyl]amino]-3-[(2,6-diamino-3-ethyl-1,2-dihydropyrimidin-3-ium-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate CAS Name: 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyimino-1-oxoethyl]amino]-3-[[(2,6-diamino-3-ethyl-1,2-dihydropyrimidin-3-ium-4-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name: 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[(2,6-diamino-3-ethyl-1,2-dihydropyrimidin-3-ium-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Traditional Name: 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethyloximino-acetyl]amino]-3-[[(2,6-diamino-3-ethyl-1,2-dihydropyrimidin-3-ium-4-yl)thio]methyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Formula: C20H26N10O5S3 MolecularWeight: 582.67944

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(C=C(NC1N)N)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOCC)C4=NSC(=N4)N)SC2)C(=O)[O-]

Isomeric SMILES

CC[N+]1=C(C=C(NC1N)N)SCC2=C(N3C(C(C3=O)NC(=O)/C(=N/OCC)/C4=NSC(=N4)N)SC2)C(=O)[O-]

InChI

InChI=1S/C20H26N10O5S3/c1-3-29-10(5-9(21)24-19(29)22)36-6-8-7-37-17-12(16(32)30(17)13(8)18(33)34)25-15(31)11(27-35-4-2)14-26-20(23)38-28-14/h5,12,17,19H,3-4,6-7,22H2,1-2H3,(H6,21,23,24,25,26,28,31,33,34)/b27-11+