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

Systemtic Name: 3-[[4-(diphenylmethyl)piperazin-1-ium-1-yl]methyl]-5-ethylsulfonyl-1,3-benzoxazole-2-thione Openeye Name: 3-[(4-benzhydrylpiperazin-1-ium-1-yl)methyl]-5-ethylsulfonyl-1,3-benzoxazole-2-thione CAS Name: 3-[[4-(diphenylmethyl)-1-piperazin-1-iumyl]methyl]-5-ethylsulfonyl-1,3-benzoxazole-2-thione IUPAC Name: 3-[(4-benzhydrylpiperazin-1-ium-1-yl)methyl]-5-ethylsulfonyl-1,3-benzoxazole-2-thione Traditional Name: 3-[(4-benzhydrylpiperazin-1-ium-1-yl)methyl]-5-esyl-1,3-benzoxazole-2-thione Formula: C27H30N3O3S2+ MolecularWeight: 508.6754

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Descriptors Computed from Structure

Canonical SMILES:

CCS(=O)(=O)C1=CC2=C(C=C1)OC(=S)N2C[NH+]3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5

Isomeric SMILES

CCS(=O)(=O)C1=CC2=C(C=C1)OC(=S)N2C[NH+]3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C27H29N3O3S2/c1-2-35(31,32)23-13-14-25-24(19-23)30(27(34)33-25)20-28-15-17-29(18-16-28)26(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,19,26H,2,15-18,20H2,1H3/p+1