(5E)-5-[(3-nitrophenyl)methylidene]-2-[4-(phenylmethyl)piperazin-4-ium-1-yl]-1,3-thiazol-4-one

Systemtic Name: (5E)-5-[(3-nitrophenyl)methylidene]-2-[4-(phenylmethyl)piperazin-4-ium-1-yl]-1,3-thiazol-4-one Openeye Name: (5E)-2-(4-benzylpiperazin-4-ium-1-yl)-5-[(3-nitrophenyl)methylene]thiazol-4-one CAS Name: (5E)-5-[(3-nitrophenyl)methylidene]-2-[4-(phenylmethyl)-1-piperazin-4-iumyl]-4-thiazolone IUPAC Name: (5E)-2-(4-benzylpiperazin-4-ium-1-yl)-5-[(3-nitrophenyl)methylidene]-1,3-thiazol-4-one Traditional Name: (5E)-2-(4-benzylpiperazin-4-ium-1-yl)-5-(3-nitrobenzylidene)-2-thiazolin-4-one Formula: C21H21N4O3S+ MolecularWeight: 409.48144

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC=C2)C3=NC(=O)C(=CC4=CC(=CC=C4)[N+](=O)[O-])S3

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC=C2)C3=NC(=O)/C(=C\C4=CC(=CC=C4)[N+](=O)[O-])/S3

InChI

InChI=1S/C21H20N4O3S/c26-20-19(14-17-7-4-8-18(13-17)25(27)28)29-21(22-20)24-11-9-23(10-12-24)15-16-5-2-1-3-6-16/h1-8,13-14H,9-12,15H2/p+1/b19-14+