4,5-dimethyl-3-[[4-(4-methylsulfonyl-2-nitro-phenyl)piperazin-1-ium-1-yl]methyl]-1,3-oxazole-2-thione

Systemtic Name: 4,5-dimethyl-3-[[4-(4-methylsulfonyl-2-nitro-phenyl)piperazin-1-ium-1-yl]methyl]-1,3-oxazole-2-thione Openeye Name: 4,5-dimethyl-3-[[4-(4-methylsulfonyl-2-nitro-phenyl)piperazin-1-ium-1-yl]methyl]oxazole-2-thione CAS Name: 4,5-dimethyl-3-[[4-(4-methylsulfonyl-2-nitrophenyl)-1-piperazin-1-iumyl]methyl]-2-oxazolethione IUPAC Name: 4,5-dimethyl-3-[[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-oxazole-2-thione Traditional Name: 3-[[4-(4-mesyl-2-nitro-phenyl)piperazin-1-ium-1-yl]methyl]-4,5-dimethyl-4-oxazoline-2-thione Formula: C17H23N4O5S2+ MolecularWeight: 427.51832

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(OC(=S)N1C[NH+]2CCN(CC2)C3=C(C=C(C=C3)S(=O)(=O)C)[N+](=O)[O-])C

Isomeric SMILES

CC1=C(OC(=S)N1C[NH+]2CCN(CC2)C3=C(C=C(C=C3)S(=O)(=O)C)[N+](=O)[O-])C

InChI

InChI=1S/C17H22N4O5S2/c1-12-13(2)26-17(27)20(12)11-18-6-8-19(9-7-18)15-5-4-14(28(3,24)25)10-16(15)21(22)23/h4-5,10H,6-9,11H2,1-3H3/p+1