methyl 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzoate

Systemtic Name: methyl 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzoate Openeye Name: methyl 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzoate CAS Name: 4-[[4-(1,3-benzothiazol-2-ylmethyl)-1-piperazin-4-iumyl]sulfonyl]benzoic acid methyl ester IUPAC Name: methyl 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzoate Traditional Name: 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzoic acid methyl ester Formula: C20H22N3O4S2+ MolecularWeight: 432.53638

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC3=NC4=CC=CC=C4S3

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC3=NC4=CC=CC=C4S3

InChI

InChI=1S/C20H21N3O4S2/c1-27-20(24)15-6-8-16(9-7-15)29(25,26)23-12-10-22(11-13-23)14-19-21-17-4-2-3-5-18(17)28-19/h2-9H,10-14H2,1H3/p+1