(2E)-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)-5-nitro-phenyl]methylidene]-4,4-dimethyl-3-oxidanylidene-pentanenitrile

Systemtic Name: (2E)-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)-5-nitro-phenyl]methylidene]-4,4-dimethyl-3-oxidanylidene-pentanenitrile Openeye Name: (2E)-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)-5-nitro-phenyl]methylene]-4,4-dimethyl-3-oxo-pentanenitrile CAS Name: (2E)-2-[[2-(1,3-benzothiazol-2-ylthio)-5-nitrophenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile IUPAC Name: (2E)-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile Traditional Name: (E)-3-[2-(1,3-benzothiazol-2-ylthio)-5-nitro-phenyl]-2-pivaloyl-acrylonitrile Formula: C21H17N3O3S2 MolecularWeight: 423.50798

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C(=O)C(=CC1=C(C=CC(=C1)[N+](=O)[O-])SC2=NC3=CC=CC=C3S2)C#N

Isomeric SMILES

CC(C)(C)C(=O)/C(=C/C1=C(C=CC(=C1)[N+](=O)[O-])SC2=NC3=CC=CC=C3S2)/C#N

InChI

InChI=1S/C21H17N3O3S2/c1-21(2,3)19(25)14(12-22)10-13-11-15(24(26)27)8-9-17(13)28-20-23-16-6-4-5-7-18(16)29-20/h4-11H,1-3H3/b14-10+