2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-5-nitro-benzenecarbonitrile

Systemtic Name: 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-5-nitro-benzenecarbonitrile Openeye Name: 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-5-nitro-benzonitrile CAS Name: 2-[4-(1,3-benzothiazol-2-ylmethyl)-1-piperazin-4-iumyl]-5-nitrobenzonitrile IUPAC Name: 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-5-nitrobenzonitrile Traditional Name: 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-5-nitro-benzonitrile Formula: C19H18N5O2S+ MolecularWeight: 380.44352

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3S2)C4=C(C=C(C=C4)[N+](=O)[O-])C#N

Isomeric SMILES

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3S2)C4=C(C=C(C=C4)[N+](=O)[O-])C#N

InChI

InChI=1S/C19H17N5O2S/c20-12-14-11-15(24(25)26)5-6-17(14)23-9-7-22(8-10-23)13-19-21-16-3-1-2-4-18(16)27-19/h1-6,11H,7-10,13H2/p+1