2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-1,2-benzothiazol-3-one

Systemtic Name: 2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-1,2-benzothiazol-3-one Openeye Name: 2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-1,2-benzothiazol-3-one CAS Name: 2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-piperazin-1-iumyl]methyl]-1,2-benzothiazol-3-one IUPAC Name: 2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-1,2-benzothiazol-3-one Traditional Name: 2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-1,2-benzothiazol-3-one Formula: C21H24N3O5S2+ MolecularWeight: 462.56236

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)CN4C(=O)C5=CC=CC=C5S4)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)CN4C(=O)C5=CC=CC=C5S4)OC1

InChI

InChI=1S/C21H23N3O5S2/c25-21-17-4-1-2-5-20(17)30-24(21)15-22-8-10-23(11-9-22)31(26,27)16-6-7-18-19(14-16)29-13-3-12-28-18/h1-2,4-7,14H,3,8-13,15H2/p+1