2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 4-chloranyl-3-nitro-benzoate bromide

Systemtic Name: 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 4-chloranyl-3-nitro-benzoate bromide Openeye Name: 2-(4-methyl-3-phenacyl-thiazol-3-ium-5-yl)ethyl 4-chloro-3-nitro-benzoate bromide CAS Name: 4-chloro-3-nitrobenzoic acid 2-(4-methyl-3-phenacyl-5-thiazol-3-iumyl)ethyl ester bromide IUPAC Name: 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 4-chloro-3-nitrobenzoate bromide Traditional Name: 4-chloro-3-nitro-benzoic acid 2-(4-methyl-3-phenacyl-thiazol-3-ium-5-yl)ethyl ester bromide Formula: C21H18BrClN2O5S MolecularWeight: 525.80002

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC=[N+]1CC(=O)C2=CC=CC=C2)CCOC(=O)C3=CC(=C(C=C3)Cl)[N+](=O)[O-].[Br-]

Isomeric SMILES

CC1=C(SC=[N+]1CC(=O)C2=CC=CC=C2)CCOC(=O)C3=CC(=C(C=C3)Cl)[N+](=O)[O-].[Br-]

InChI

InChI=1S/C21H18ClN2O5S.BrH/c1-14-20(30-13-23(14)12-19(25)15-5-3-2-4-6-15)9-10-29-21(26)16-7-8-17(22)18(11-16)24(27)28;/h2-8,11,13H,9-10,12H2,1H3;1H/q+1;/p-1