1-[(3-phenacyl-1,3-benzothiazol-3-ium-2-yl)sulfanylmethyl]azepan-2-one

Systemtic Name: 1-[(3-phenacyl-1,3-benzothiazol-3-ium-2-yl)sulfanylmethyl]azepan-2-one Openeye Name: 1-[(3-phenacyl-1,3-benzothiazol-3-ium-2-yl)sulfanylmethyl]azepan-2-one CAS Name: 1-[[(3-phenacyl-1,3-benzothiazol-3-ium-2-yl)thio]methyl]-2-azepanone IUPAC Name: 1-[(3-phenacyl-1,3-benzothiazol-3-ium-2-yl)sulfanylmethyl]azepan-2-one Traditional Name: 1-[[(3-phenacyl-1,3-benzothiazol-3-ium-2-yl)thio]methyl]azepan-2-one Formula: C22H23N2O2S2+ MolecularWeight: 411.56022

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(=O)N(CC1)CSC2=[N+](C3=CC=CC=C3S2)CC(=O)C4=CC=CC=C4

Isomeric SMILES

C1CCC(=O)N(CC1)CSC2=[N+](C3=CC=CC=C3S2)CC(=O)C4=CC=CC=C4

InChI

InChI=1S/C22H23N2O2S2/c25-19(17-9-3-1-4-10-17)15-24-18-11-6-7-12-20(18)28-22(24)27-16-23-14-8-2-5-13-21(23)26/h1,3-4,6-7,9-12H,2,5,8,13-16H2/q+1