2-[[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxidanylidene-1H-pyrazol-4-yl]-(3-nitrophenyl)methyl]propanedinitrile

Systemtic Name: 2-[[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxidanylidene-1H-pyrazol-4-yl]-(3-nitrophenyl)methyl]propanedinitrile Openeye Name: 2-[[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-nitrophenyl)methyl]propanedinitrile CAS Name: 2-[[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-nitrophenyl)methyl]propanedinitrile IUPAC Name: 2-[[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-nitrophenyl)methyl]propanedinitrile Traditional Name: 2-[[1-(1,3-benzothiazol-2-yl)-5-keto-3-methyl-3-pyrazolin-4-yl]-(3-nitrophenyl)methyl]malononitrile Formula: C21H14N6O3S MolecularWeight: 430.43926

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)N(N1)C2=NC3=CC=CC=C3S2)C(C4=CC(=CC=C4)[N+](=O)[O-])C(C#N)C#N

Isomeric SMILES

CC1=C(C(=O)N(N1)C2=NC3=CC=CC=C3S2)C(C4=CC(=CC=C4)[N+](=O)[O-])C(C#N)C#N

InChI

InChI=1S/C21H14N6O3S/c1-12-18(19(14(10-22)11-23)13-5-4-6-15(9-13)27(29)30)20(28)26(25-12)21-24-16-7-2-3-8-17(16)31-21/h2-9,14,19,25H,1H3