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

Systemtic Name: 3-(5-azanylidene-3-oxidanylidene-pyrazolidin-1-yl)-2-(1,3-benzothiazol-2-yl)-3-(4-butoxy-3-methoxy-phenyl)propanenitrile Openeye Name: 2-(1,3-benzothiazol-2-yl)-3-(4-butoxy-3-methoxy-phenyl)-3-(5-imino-3-oxo-pyrazolidin-1-yl)propanenitrile CAS Name: 2-(1,3-benzothiazol-2-yl)-3-(4-butoxy-3-methoxyphenyl)-3-(5-imino-3-oxo-1-pyrazolidinyl)propanenitrile IUPAC Name: 2-(1,3-benzothiazol-2-yl)-3-(4-butoxy-3-methoxyphenyl)-3-(5-imino-3-oxopyrazolidin-1-yl)propanenitrile Traditional Name: 2-(1,3-benzothiazol-2-yl)-3-(4-butoxy-3-methoxy-phenyl)-3-(5-imino-3-keto-pyrazolidin-1-yl)propionitrile Formula: C24H25N5O3S MolecularWeight: 463.552

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=C(C=C(C=C1)C(C(C#N)C2=NC3=CC=CC=C3S2)N4C(=N)CC(=O)N4)OC

Isomeric SMILES

CCCCOC1=C(C=C(C=C1)C(C(C#N)C2=NC3=CC=CC=C3S2)N4C(=N)CC(=O)N4)OC

InChI

InChI=1S/C24H25N5O3S/c1-3-4-11-32-18-10-9-15(12-19(18)31-2)23(29-21(26)13-22(30)28-29)16(14-25)24-27-17-7-5-6-8-20(17)33-24/h5-10,12,16,23,26H,3-4,11,13H2,1-2H3,(H,28,30)