6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]sulfonyl-2-methylsulfanyl-1,3-benzothiazole

Systemtic Name: 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]sulfonyl-2-methylsulfanyl-1,3-benzothiazole Openeye Name: 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]sulfonyl-2-methylsulfanyl-1,3-benzothiazole CAS Name: 6-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]sulfonyl]-2-(methylthio)-1,3-benzothiazole IUPAC Name: 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]sulfonyl-2-methylsulfanyl-1,3-benzothiazole Traditional Name: 2-(methylthio)-6-(4-piperonylpiperazin-4-ium-1-yl)sulfonyl-1,3-benzothiazole Formula: C20H22N3O4S3+ MolecularWeight: 464.60138

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=NC2=C(S1)C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

CSC1=NC2=C(S1)C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C20H21N3O4S3/c1-28-20-21-16-4-3-15(11-19(16)29-20)30(24,25)23-8-6-22(7-9-23)12-14-2-5-17-18(10-14)27-13-26-17/h2-5,10-11H,6-9,12-13H2,1H3/p+1