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

Systemtic Name: 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(2-methylphenyl)sulfanyl-ethanone Openeye Name: 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(o-tolylsulfanyl)ethanone CAS Name: 1-[4-(1,3-benzothiazol-2-ylmethyl)-1-piperazin-4-iumyl]-2-[(2-methylphenyl)thio]ethanone IUPAC Name: 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(2-methylphenyl)sulfanylethanone Traditional Name: 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(o-tolylthio)ethanone Formula: C21H24N3OS2+ MolecularWeight: 398.56476

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1SCC(=O)N2CC[NH+](CC2)CC3=NC4=CC=CC=C4S3

Isomeric SMILES

CC1=CC=CC=C1SCC(=O)N2CC[NH+](CC2)CC3=NC4=CC=CC=C4S3

InChI

InChI=1S/C21H23N3OS2/c1-16-6-2-4-8-18(16)26-15-21(25)24-12-10-23(11-13-24)14-20-22-17-7-3-5-9-19(17)27-20/h2-9H,10-15H2,1H3/p+1