1-(1-adamantyl)-2-[1-(2-methoxyphenyl)-5-nitro-benzimidazol-2-yl]sulfanyl-ethanone

Systemtic Name: 1-(1-adamantyl)-2-[1-(2-methoxyphenyl)-5-nitro-benzimidazol-2-yl]sulfanyl-ethanone Openeye Name: 1-(1-adamantyl)-2-[1-(2-methoxyphenyl)-5-nitro-benzimidazol-2-yl]sulfanyl-ethanone CAS Name: 1-(1-adamantyl)-2-[[1-(2-methoxyphenyl)-5-nitro-2-benzimidazolyl]thio]ethanone IUPAC Name: 1-(1-adamantyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone Traditional Name: 1-(1-adamantyl)-2-[[1-(2-methoxyphenyl)-5-nitro-benzimidazol-2-yl]thio]ethanone Formula: C26H27N3O4S MolecularWeight: 477.57528

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC=C1N2C3=C(C=C(C=C3)[N+](=O)[O-])N=C2SCC(=O)C45CC6CC(C4)CC(C6)C5

Isomeric SMILES

COC1=CC=CC=C1N2C3=C(C=C(C=C3)[N+](=O)[O-])N=C2SCC(=O)C45CC6CC(C4)CC(C6)C5

InChI

InChI=1S/C26H27N3O4S/c1-33-23-5-3-2-4-22(23)28-21-7-6-19(29(31)32)11-20(21)27-25(28)34-15-24(30)26-12-16-8-17(13-26)10-18(9-16)14-26/h2-7,11,16-18H,8-10,12-15H2,1H3