1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone

Systemtic Name: 1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone Openeye Name: 1-(1-isopentyl-2,5-dimethyl-pyrrol-3-yl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone CAS Name: 1-[2,5-dimethyl-1-(3-methylbutyl)-3-pyrrolyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)thio]ethanone IUPAC Name: 1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone Traditional Name: 1-(1-isoamyl-2,5-dimethyl-pyrrol-3-yl)-2-[(6-nitro-1,3-benzothiazol-2-yl)thio]ethanone Formula: C20H23N3O3S2 MolecularWeight: 417.54492

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CCC(C)C)C)C(=O)CSC2=NC3=C(S2)C=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C(N1CCC(C)C)C)C(=O)CSC2=NC3=C(S2)C=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C20H23N3O3S2/c1-12(2)7-8-22-13(3)9-16(14(22)4)18(24)11-27-20-21-17-6-5-15(23(25)26)10-19(17)28-20/h5-6,9-10,12H,7-8,11H2,1-4H3