methyl 6-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]carbothioylamino]hexanoate

Systemtic Name: methyl 6-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]carbothioylamino]hexanoate Openeye Name: methyl 6-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-carbothioyl]amino]hexanoate CAS Name: 6-[[[4-(1,3-benzothiazol-2-ylmethyl)-1-piperazin-4-iumyl]-sulfanylidenemethyl]amino]hexanoic acid methyl ester IUPAC Name: methyl 6-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-carbothioyl]amino]hexanoate Traditional Name: 6-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-carbothioyl]amino]hexanoic acid methyl ester Formula: C20H29N4O2S2+ MolecularWeight: 421.59986

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCCCCNC(=S)N1CC[NH+](CC1)CC2=NC3=CC=CC=C3S2

Isomeric SMILES

COC(=O)CCCCCNC(=S)N1CC[NH+](CC1)CC2=NC3=CC=CC=C3S2

InChI

InChI=1S/C20H28N4O2S2/c1-26-19(25)9-3-2-6-10-21-20(27)24-13-11-23(12-14-24)15-18-22-16-7-4-5-8-17(16)28-18/h4-5,7-8H,2-3,6,9-15H2,1H3,(H,21,27)/p+1