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

Systemtic Name: methyl 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]carbonylbenzoate Openeye Name: methyl 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-carbonyl]benzoate CAS Name: 4-[[4-(1,3-benzothiazol-2-ylmethyl)-1-piperazin-4-iumyl]-oxomethyl]benzoic acid methyl ester IUPAC Name: methyl 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-carbonyl]benzoate Traditional Name: 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-carbonyl]benzoic acid methyl ester Formula: C21H22N3O3S+ MolecularWeight: 396.48268

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H21N3O3S/c1-27-21(26)16-8-6-15(7-9-16)20(25)24-12-10-23(11-13-24)14-19-22-17-4-2-3-5-18(17)28-19/h2-9H,10-14H2,1H3/p+1