2-cyano-5-[6-[[3-(1H-imidazol-5-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-2-methylsulfanyl-5-nitro-pyrimidin-4-yl]oxy-benzoic acid

Systemtic Name: 2-cyano-5-[6-[[3-(1H-imidazol-5-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-2-methylsulfanyl-5-nitro-pyrimidin-4-yl]oxy-benzoic acid Openeye Name: 2-cyano-5-[6-[[2-hydroxy-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]amino]-2-methylsulfanyl-5-nitro-pyrimidin-4-yl]oxy-benzoic acid CAS Name: 2-cyano-5-[[6-[[1-hydroxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-(methylthio)-5-nitro-4-pyrimidinyl]oxy]benzoic acid IUPAC Name: 2-cyano-5-[6-[[1-hydroxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxybenzoic acid Traditional Name: 2-cyano-5-[6-[[2-hydroxy-1-(1H-imidazol-5-ylmethyl)-2-keto-ethyl]amino]-2-(methylthio)-5-nitro-pyrimidin-4-yl]oxy-benzoic acid Formula: C19H15N7O7S MolecularWeight: 485.4301

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=NC(=C(C(=N1)OC2=CC(=C(C=C2)C#N)C(=O)O)[N+](=O)[O-])NC(CC3=CN=CN3)C(=O)O

Isomeric SMILES

CSC1=NC(=C(C(=N1)OC2=CC(=C(C=C2)C#N)C(=O)O)[N+](=O)[O-])NC(CC3=CN=CN3)C(=O)O

InChI

InChI=1S/C19H15N7O7S/c1-34-19-24-15(23-13(18(29)30)4-10-7-21-8-22-10)14(26(31)32)16(25-19)33-11-3-2-9(6-20)12(5-11)17(27)28/h2-3,5,7-8,13H,4H2,1H3,(H,21,22)(H,27,28)(H,29,30)(H,23,24,25)