7-[[(2E)-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-3-[[2,6-bis(azanyl)-1-methyl-pyrimidin-1-ium-4-yl]sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Systemtic Name: 7-[[(2E)-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-3-[[2,6-bis(azanyl)-1-methyl-pyrimidin-1-ium-4-yl]sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Openeye Name: 7-[[(2E)-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-[(2,6-diamino-1-methyl-pyrimidin-1-ium-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate CAS Name: 7-[[(2E)-2-(2-amino-4-thiazolyl)-2-methoxyimino-1-oxoethyl]amino]-3-[[(2,6-diamino-1-methyl-4-pyrimidin-1-iumyl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name: 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2,6-diamino-1-methylpyrimidin-1-ium-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Traditional Name: 7-[[(2E)-2-(2-aminothiazol-4-yl)-2-methyloximino-acetyl]amino]-3-[[(2,6-diamino-1-methyl-pyrimidin-1-ium-4-yl)thio]methyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Formula: C19H21N9O5S3 MolecularWeight: 551.62234

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=C(C=C(N=C1N)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-])N

Isomeric SMILES

C[N+]1=C(C=C(N=C1N)SCC2=C(N3C(C(C3=O)NC(=O)/C(=N/OC)/C4=CSC(=N4)N)SC2)C(=O)[O-])N

InChI

InChI=1S/C19H21N9O5S3/c1-27-9(20)3-10(24-18(27)21)34-4-7-5-35-16-12(15(30)28(16)13(7)17(31)32)25-14(29)11(26-33-2)8-6-36-19(22)23-8/h3,6,12,16H,4-5H2,1-2H3,(H7,20,21,22,23,24,25,29,31,32)/b26-11+