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

Systemtic Name: 5-ethylsulfonyl-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,3-benzoxazole-2-thione Openeye Name: 5-ethylsulfonyl-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,3-benzoxazole-2-thione CAS Name: 5-ethylsulfonyl-3-[[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]methyl]-1,3-benzoxazole-2-thione IUPAC Name: 5-ethylsulfonyl-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,3-benzoxazole-2-thione Traditional Name: 5-esyl-3-[[4-(2-pyrimidyl)piperazin-1-ium-1-yl]methyl]-1,3-benzoxazole-2-thione Formula: C18H22N5O3S2+ MolecularWeight: 420.52898

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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=NC=CC=N4

Isomeric SMILES

CCS(=O)(=O)C1=CC2=C(C=C1)OC(=S)N2C[NH+]3CCN(CC3)C4=NC=CC=N4

InChI

InChI=1S/C18H21N5O3S2/c1-2-28(24,25)14-4-5-16-15(12-14)23(18(27)26-16)13-21-8-10-22(11-9-21)17-19-6-3-7-20-17/h3-7,12H,2,8-11,13H2,1H3/p+1