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

Systemtic Name: [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2-methoxy-5-nitro-phenyl)methanone Openeye Name: [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2-methoxy-5-nitro-phenyl)methanone CAS Name: [4-(1,3-benzothiazol-2-ylmethyl)-1-piperazin-4-iumyl]-(2-methoxy-5-nitrophenyl)methanone IUPAC Name: [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2-methoxy-5-nitrophenyl)methanone Traditional Name: [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2-methoxy-5-nitro-phenyl)methanone Formula: C20H21N4O4S+ MolecularWeight: 413.47014

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)N2CC[NH+](CC2)CC3=NC4=CC=CC=C4S3

Isomeric SMILES

COC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)N2CC[NH+](CC2)CC3=NC4=CC=CC=C4S3

InChI

InChI=1S/C20H20N4O4S/c1-28-17-7-6-14(24(26)27)12-15(17)20(25)23-10-8-22(9-11-23)13-19-21-16-4-2-3-5-18(16)29-19/h2-7,12H,8-11,13H2,1H3/p+1