disodium 7-[[2-(2-azanyl-1,3-thiazol-4-yl)-2-(2-carboxyphenyl)sulfanyl-ethanoyl]amino]-3-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Systemtic Name: disodium 7-[[2-(2-azanyl-1,3-thiazol-4-yl)-2-(2-carboxyphenyl)sulfanyl-ethanoyl]amino]-3-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Openeye Name: disodium 7-[[2-(2-aminothiazol-4-yl)-2-(2-carboxyphenyl)sulfanyl-acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate CAS Name: disodium 7-[[2-(2-amino-4-thiazolyl)-2-[(2-carboxyphenyl)thio]-1-oxoethyl]amino]-3-[[(1-methyl-5-tetrazolyl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name: disodium 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxyphenyl)sulfanylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Traditional Name: disodium 7-[[2-(2-aminothiazol-4-yl)-2-[(2-carboxyphenyl)thio]acetyl]amino]-8-keto-3-[[(1-methyltetrazol-5-yl)thio]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Formula: C44H38N16Na2O12S8 MolecularWeight: 1285.37206

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(C4=CSC(=N4)N)SC5=CC=CC=C5C(=O)O)SC2)C(=O)[O-].CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(C4=CSC(=N4)N)SC5=CC=CC=C5C(=O)O)SC2)C(=O)[O-].[Na+].[Na+]

Isomeric SMILES

CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(C4=CSC(=N4)N)SC5=CC=CC=C5C(=O)O)SC2)C(=O)[O-].CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(C4=CSC(=N4)N)SC5=CC=CC=C5C(=O)O)SC2)C(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/2C22H20N8O6S4.2Na/c2*1-29-22(26-27-28-29)39-7-9-6-37-18-13(17(32)30(18)14(9)20(35)36)25-16(31)15(11-8-38-21(23)24-11)40-12-5-3-2-4-10(12)19(33)34;;/h2*2-5,8,13,15,18H,6-7H2,1H3,(H2,23,24)(H,25,31)(H,33,34)(H,35,36);;/q;;2*+1/p-2