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

Systemtic Name: 3-(5-azanylidene-3-oxidanylidene-pyrazolidin-1-yl)-2-(1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanenitrile Openeye Name: 2-(1,3-benzothiazol-2-yl)-3-(5-imino-3-oxo-pyrazolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)propanenitrile CAS Name: 2-(1,3-benzothiazol-2-yl)-3-(5-imino-3-oxo-1-pyrazolidinyl)-3-(3,4,5-trimethoxyphenyl)propanenitrile IUPAC Name: 2-(1,3-benzothiazol-2-yl)-3-(5-imino-3-oxopyrazolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)propanenitrile Traditional Name: 2-(1,3-benzothiazol-2-yl)-3-(5-imino-3-keto-pyrazolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)propionitrile Formula: C22H21N5O4S MolecularWeight: 451.49824

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1OC)OC)C(C(C#N)C2=NC3=CC=CC=C3S2)N4C(=N)CC(=O)N4

Isomeric SMILES

COC1=CC(=CC(=C1OC)OC)C(C(C#N)C2=NC3=CC=CC=C3S2)N4C(=N)CC(=O)N4

InChI

InChI=1S/C22H21N5O4S/c1-29-15-8-12(9-16(30-2)21(15)31-3)20(27-18(24)10-19(28)26-27)13(11-23)22-25-14-6-4-5-7-17(14)32-22/h4-9,13,20,24H,10H2,1-3H3,(H,26,28)