1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-4-(5-bromanylthiophen-2-yl)butan-1-one

Systemtic Name: 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-4-(5-bromanylthiophen-2-yl)butan-1-one Openeye Name: 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-4-(5-bromo-2-thienyl)butan-1-one CAS Name: 1-[4-(1,3-benzothiazol-2-ylmethyl)-1-piperazin-4-iumyl]-4-(5-bromo-2-thiophenyl)-1-butanone IUPAC Name: 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one Traditional Name: 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-4-(5-bromo-2-thienyl)butan-1-one Formula: C20H23BrN3OS2+ MolecularWeight: 465.45012

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3S2)C(=O)CCCC4=CC=C(S4)Br

Isomeric SMILES

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3S2)C(=O)CCCC4=CC=C(S4)Br

InChI

InChI=1S/C20H22BrN3OS2/c21-18-9-8-15(26-18)4-3-7-20(25)24-12-10-23(11-13-24)14-19-22-16-5-1-2-6-17(16)27-19/h1-2,5-6,8-9H,3-4,7,10-14H2/p+1