7-[[(2E)-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethanethioyl]-8-oxidanylidene-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid iodide

Systemtic Name: 7-[[(2E)-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethanethioyl]-8-oxidanylidene-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid iodide Openeye Name: 7-[[(2E)-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethanethioyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid iodide CAS Name: 7-[[(2E)-2-(2-amino-4-thiazolyl)-2-methoxyimino-1-oxoethyl]amino]-3-[2-(1-methyl-1-pyrrolidin-1-iumyl)-1-sulfanylideneethyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid iodide IUPAC Name: 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethanethioyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid iodide Traditional Name: 7-[[(2E)-2-(2-aminothiazol-4-yl)-2-methyloximino-acetyl]amino]-8-keto-3-[2-(1-methylpyrrolidin-1-ium-1-yl)thioacetyl]-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid iodide Formula: C20H25IN6O5S3 MolecularWeight: 652.54917

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CCCC1)CC(=S)C2=C(N3C(CS2)C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)C(=O)O.[I-]

Isomeric SMILES

C[N+]1(CCCC1)CC(=S)C2=C(N3C(CS2)C(C3=O)NC(=O)/C(=N/OC)/C4=CSC(=N4)N)C(=O)O.[I-]

InChI

InChI=1S/C20H24N6O5S3.HI/c1-26(5-3-4-6-26)7-12(32)16-15(19(29)30)25-11(9-33-16)14(18(25)28)23-17(27)13(24-31-2)10-8-34-20(21)22-10;/h8,11,14H,3-7,9H2,1-2H3,(H3-,21,22,23,27,29,30);1H/b24-13+;