1-[[3-[2-(4-chlorophenyl)-2-oxidanylidene-ethyl]-1,3-benzothiazol-3-ium-2-yl]sulfanylmethyl]azepan-2-one bromide

Systemtic Name: 1-[[3-[2-(4-chlorophenyl)-2-oxidanylidene-ethyl]-1,3-benzothiazol-3-ium-2-yl]sulfanylmethyl]azepan-2-one bromide Openeye Name: 1-[[3-[2-(4-chlorophenyl)-2-oxo-ethyl]-1,3-benzothiazol-3-ium-2-yl]sulfanylmethyl]azepan-2-one bromide CAS Name: 1-[[[3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]thio]methyl]-2-azepanone bromide IUPAC Name: 1-[[3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]sulfanylmethyl]azepan-2-one bromide Traditional Name: 1-[[[3-[2-(4-chlorophenyl)-2-keto-ethyl]-1,3-benzothiazol-3-ium-2-yl]thio]methyl]azepan-2-one bromide Formula: C22H22BrClN2O2S2 MolecularWeight: 525.90928

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(=O)N(CC1)CSC2=[N+](C3=CC=CC=C3S2)CC(=O)C4=CC=C(C=C4)Cl.[Br-]

Isomeric SMILES

C1CCC(=O)N(CC1)CSC2=[N+](C3=CC=CC=C3S2)CC(=O)C4=CC=C(C=C4)Cl.[Br-]

InChI

InChI=1S/C22H22ClN2O2S2.BrH/c23-17-11-9-16(10-12-17)19(26)14-25-18-6-3-4-7-20(18)29-22(25)28-15-24-13-5-1-2-8-21(24)27;/h3-4,6-7,9-12H,1-2,5,8,13-15H2;1H/q+1;/p-1