7-[[(2E)-2-(5-azanyl-1,2,4-thiadiazol-3-yl)-2-methoxyimino-ethanoyl]amino]-3-[[4,6-bis(azanyl)-3-methyl-4H-pyrimidin-3-ium-1-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-methoxyimino-ethanoyl]amino]-3-[[4,6-bis(azanyl)-3-methyl-4H-pyrimidin-3-ium-1-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-methoxyimino-acetyl]amino]-3-[(4,6-diamino-3-methyl-4H-pyrimidin-3-ium-1-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-methoxyimino-1-oxoethyl]amino]-3-[[(4,6-diamino-3-methyl-4H-pyrimidin-3-ium-1-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-methoxyiminoacetyl]amino]-3-[(4,6-diamino-3-methyl-4H-pyrimidin-3-ium-1-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-methyloximino-acetyl]amino]-3-[[(4,6-diamino-3-methyl-4H-pyrimidin-3-ium-1-yl)thio]methyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Formula: C18H22N10O5S3 MolecularWeight: 554.62628

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=CN(C(=CC1N)N)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=NSC(=N4)N)SC2)C(=O)[O-]

Isomeric SMILES

C[N+]1=CN(C(=CC1N)N)SCC2=C(N3C(C(C3=O)NC(=O)/C(=N/OC)/C4=NSC(=N4)N)SC2)C(=O)[O-]

InChI

InChI=1S/C18H22N10O5S3/c1-26-6-27(9(20)3-8(26)19)35-5-7-4-34-16-11(15(30)28(16)12(7)17(31)32)22-14(29)10(24-33-2)13-23-18(21)36-25-13/h3,6,8,11,16H,4-5,19-20H2,1-2H3,(H3-,21,22,23,25,29,31,32)/b24-10+