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

Systemtic Name: 3-(5-azanylidene-3-oxidanylidene-pyrazolidin-1-yl)-2-(1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)propanenitrile Openeye Name: 2-(1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)-3-(5-imino-3-oxo-pyrazolidin-1-yl)propanenitrile CAS Name: 2-(1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)-3-(5-imino-3-oxo-1-pyrazolidinyl)propanenitrile IUPAC Name: 2-(1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)-3-(5-imino-3-oxopyrazolidin-1-yl)propanenitrile Traditional Name: 2-(1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)-3-(5-imino-3-keto-pyrazolidin-1-yl)propionitrile Formula: C21H19N5O3S MolecularWeight: 421.47226

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(C(C#N)C2=NC3=CC=CC=C3S2)N4C(=N)CC(=O)N4)OC

Isomeric SMILES

COC1=C(C=C(C=C1)C(C(C#N)C2=NC3=CC=CC=C3S2)N4C(=N)CC(=O)N4)OC

InChI

InChI=1S/C21H19N5O3S/c1-28-15-8-7-12(9-16(15)29-2)20(26-18(23)10-19(27)25-26)13(11-22)21-24-14-5-3-4-6-17(14)30-21/h3-9,13,20,23H,10H2,1-2H3,(H,25,27)