3-(5-azanylidene-3-oxidanylidene-pyrazolidin-1-yl)-2-(1,3-benzothiazol-2-yl)-3-(4-dimethylaminophenyl)propanenitrile

Systemtic Name: 3-(5-azanylidene-3-oxidanylidene-pyrazolidin-1-yl)-2-(1,3-benzothiazol-2-yl)-3-(4-dimethylaminophenyl)propanenitrile Openeye Name: 2-(1,3-benzothiazol-2-yl)-3-(4-dimethylaminophenyl)-3-(5-imino-3-oxo-pyrazolidin-1-yl)propanenitrile CAS Name: 2-(1,3-benzothiazol-2-yl)-3-(4-dimethylaminophenyl)-3-(5-imino-3-oxo-1-pyrazolidinyl)propanenitrile IUPAC Name: 2-(1,3-benzothiazol-2-yl)-3-(4-dimethylaminophenyl)-3-(5-imino-3-oxopyrazolidin-1-yl)propanenitrile Traditional Name: 2-(1,3-benzothiazol-2-yl)-3-(4-dimethylaminophenyl)-3-(5-imino-3-keto-pyrazolidin-1-yl)propionitrile Formula: C21H20N6OS MolecularWeight: 404.4881

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)C1=CC=C(C=C1)C(C(C#N)C2=NC3=CC=CC=C3S2)N4C(=N)CC(=O)N4

Isomeric SMILES

CN(C)C1=CC=C(C=C1)C(C(C#N)C2=NC3=CC=CC=C3S2)N4C(=N)CC(=O)N4

InChI

InChI=1S/C21H20N6OS/c1-26(2)14-9-7-13(8-10-14)20(27-18(23)11-19(28)25-27)15(12-22)21-24-16-5-3-4-6-17(16)29-21/h3-10,15,20,23H,11H2,1-2H3,(H,25,28)