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

Systemtic Name: ethyl 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzoate Openeye Name: ethyl 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 ethyl ester IUPAC Name: ethyl 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 ethyl ester Formula: C21H24N3O4S2+ MolecularWeight: 446.56296

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H23N3O4S2/c1-2-28-21(25)16-7-9-17(10-8-16)30(26,27)24-13-11-23(12-14-24)15-20-22-18-5-3-4-6-19(18)29-20/h3-10H,2,11-15H2,1H3/p+1