3-[4-[(5E)-4-oxidanylidene-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]propanenitrile

Systemtic Name: 3-[4-[(5E)-4-oxidanylidene-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]propanenitrile Openeye Name: 3-[4-[(5E)-4-oxo-5-[(5-phenyl-1H-pyrazol-4-yl)methylene]thiazol-2-yl]piperazin-1-ium-1-yl]propanenitrile CAS Name: 3-[4-[(5E)-4-oxo-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-2-thiazolyl]-1-piperazin-1-iumyl]propanenitrile IUPAC Name: 3-[4-[(5E)-4-oxo-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]propanenitrile Traditional Name: 3-[4-[(5E)-4-keto-5-[(5-phenyl-1H-pyrazol-4-yl)methylene]-2-thiazolin-2-yl]piperazin-1-ium-1-yl]propionitrile Formula: C20H21N6OS+ MolecularWeight: 393.48534

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CCC#N)C2=NC(=O)C(=CC3=C(NN=C3)C4=CC=CC=C4)S2

Isomeric SMILES

C1CN(CC[NH+]1CCC#N)C2=NC(=O)/C(=C\C3=C(NN=C3)C4=CC=CC=C4)/S2

InChI

InChI=1S/C20H20N6OS/c21-7-4-8-25-9-11-26(12-10-25)20-23-19(27)17(28-20)13-16-14-22-24-18(16)15-5-2-1-3-6-15/h1-3,5-6,13-14H,4,8-12H2,(H,22,24)/p+1/b17-13+