3-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5-ethylsulfonyl-1,3-benzoxazole-2-thione

Systemtic Name: 3-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5-ethylsulfonyl-1,3-benzoxazole-2-thione Openeye Name: 3-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5-ethylsulfonyl-1,3-benzoxazole-2-thione CAS Name: 3-[[4-(3-chlorophenyl)-1-piperazin-1-iumyl]methyl]-5-ethylsulfonyl-1,3-benzoxazole-2-thione IUPAC Name: 3-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5-ethylsulfonyl-1,3-benzoxazole-2-thione Traditional Name: 3-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5-esyl-1,3-benzoxazole-2-thione Formula: C20H23ClN3O3S2+ MolecularWeight: 452.99792

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Descriptors Computed from Structure

Canonical SMILES:

CCS(=O)(=O)C1=CC2=C(C=C1)OC(=S)N2C[NH+]3CCN(CC3)C4=CC(=CC=C4)Cl

Isomeric SMILES

CCS(=O)(=O)C1=CC2=C(C=C1)OC(=S)N2C[NH+]3CCN(CC3)C4=CC(=CC=C4)Cl

InChI

InChI=1S/C20H22ClN3O3S2/c1-2-29(25,26)17-6-7-19-18(13-17)24(20(28)27-19)14-22-8-10-23(11-9-22)16-5-3-4-15(21)12-16/h3-7,12-13H,2,8-11,14H2,1H3/p+1