3-(5-azanylidene-3-oxidanylidene-pyrazolidin-1-yl)-2-(1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxy-phenyl)propanenitrile

Systemtic Name: 3-(5-azanylidene-3-oxidanylidene-pyrazolidin-1-yl)-2-(1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxy-phenyl)propanenitrile Openeye Name: 2-(1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxy-phenyl)-3-(5-imino-3-oxo-pyrazolidin-1-yl)propanenitrile CAS Name: 2-(1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)-3-(5-imino-3-oxo-1-pyrazolidinyl)propanenitrile IUPAC Name: 2-(1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)-3-(5-imino-3-oxopyrazolidin-1-yl)propanenitrile Traditional Name: 2-(1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxy-phenyl)-3-(5-imino-3-keto-pyrazolidin-1-yl)propionitrile Formula: C22H21N5O3S MolecularWeight: 435.49884

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1)C(C(C#N)C2=NC3=CC=CC=C3S2)N4C(=N)CC(=O)N4)OC

Isomeric SMILES

CCOC1=C(C=C(C=C1)C(C(C#N)C2=NC3=CC=CC=C3S2)N4C(=N)CC(=O)N4)OC

InChI

InChI=1S/C22H21N5O3S/c1-3-30-16-9-8-13(10-17(16)29-2)21(27-19(24)11-20(28)26-27)14(12-23)22-25-15-6-4-5-7-18(15)31-22/h4-10,14,21,24H,3,11H2,1-2H3,(H,26,28)