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

Systemtic Name: 3-(5-azanylidene-3-oxidanylidene-pyrazolidin-1-yl)-2-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)propanenitrile Openeye Name: 2-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)-3-(5-imino-3-oxo-pyrazolidin-1-yl)propanenitrile CAS Name: 2-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)-3-(5-imino-3-oxo-1-pyrazolidinyl)propanenitrile IUPAC Name: 2-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)-3-(5-imino-3-oxopyrazolidin-1-yl)propanenitrile Traditional Name: 2-(1,3-benzothiazol-2-yl)-3-(5-imino-3-keto-pyrazolidin-1-yl)-3-p-phenetyl-propionitrile Formula: C21H19N5O2S MolecularWeight: 405.47286

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H19N5O2S/c1-2-28-14-9-7-13(8-10-14)20(26-18(23)11-19(27)25-26)15(12-22)21-24-16-5-3-4-6-17(16)29-21/h3-10,15,20,23H,2,11H2,1H3,(H,25,27)