1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(4-nitrophenoxy)ethanone

Systemtic Name: 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(4-nitrophenoxy)ethanone Openeye Name: 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(4-nitrophenoxy)ethanone CAS Name: 1-[4-(1,3-benzothiazol-2-ylmethyl)-1-piperazin-4-iumyl]-2-(4-nitrophenoxy)ethanone IUPAC Name: 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(4-nitrophenoxy)ethanone Traditional Name: 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(4-nitrophenoxy)ethanone Formula: C20H21N4O4S+ MolecularWeight: 413.47014

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3S2)C(=O)COC4=CC=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3S2)C(=O)COC4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C20H20N4O4S/c25-20(14-28-16-7-5-15(6-8-16)24(26)27)23-11-9-22(10-12-23)13-19-21-17-3-1-2-4-18(17)29-19/h1-8H,9-14H2/p+1