3-(5-azanylidene-3-oxidanylidene-pyrazolidin-1-yl)-2-(1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)propanenitrile

Systemtic Name: 3-(5-azanylidene-3-oxidanylidene-pyrazolidin-1-yl)-2-(1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)propanenitrile Openeye Name: 2-(1,3-benzothiazol-2-yl)-3-(5-imino-3-oxo-pyrazolidin-1-yl)-3-(3-nitrophenyl)propanenitrile CAS Name: 2-(1,3-benzothiazol-2-yl)-3-(5-imino-3-oxo-1-pyrazolidinyl)-3-(3-nitrophenyl)propanenitrile IUPAC Name: 2-(1,3-benzothiazol-2-yl)-3-(5-imino-3-oxopyrazolidin-1-yl)-3-(3-nitrophenyl)propanenitrile Traditional Name: 2-(1,3-benzothiazol-2-yl)-3-(5-imino-3-keto-pyrazolidin-1-yl)-3-(3-nitrophenyl)propionitrile Formula: C19H14N6O3S MolecularWeight: 406.41786

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Descriptors Computed from Structure

Canonical SMILES:

C1C(=N)N(NC1=O)C(C2=CC(=CC=C2)[N+](=O)[O-])C(C#N)C3=NC4=CC=CC=C4S3

Isomeric SMILES

C1C(=N)N(NC1=O)C(C2=CC(=CC=C2)[N+](=O)[O-])C(C#N)C3=NC4=CC=CC=C4S3

InChI

InChI=1S/C19H14N6O3S/c20-10-13(19-22-14-6-1-2-7-15(14)29-19)18(24-16(21)9-17(26)23-24)11-4-3-5-12(8-11)25(27)28/h1-8,13,18,21H,9H2,(H,23,26)