2-[3-[2-(4-bromophenyl)-2-oxidanylidene-ethyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 4-nitrobenzoate bromide

Systemtic Name: 2-[3-[2-(4-bromophenyl)-2-oxidanylidene-ethyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 4-nitrobenzoate bromide Openeye Name: 2-[3-[2-(4-bromophenyl)-2-oxo-ethyl]-4-methyl-thiazol-3-ium-5-yl]ethyl 4-nitrobenzoate bromide CAS Name: 4-nitrobenzoic acid 2-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-methyl-5-thiazol-3-iumyl]ethyl ester bromide IUPAC Name: 2-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 4-nitrobenzoate bromide Traditional Name: 4-nitrobenzoic acid 2-[3-[2-(4-bromophenyl)-2-keto-ethyl]-4-methyl-thiazol-3-ium-5-yl]ethyl ester bromide Formula: C21H18Br2N2O5S MolecularWeight: 570.25102

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H18BrN2O5S.BrH/c1-14-20(10-11-29-21(26)16-4-8-18(9-5-16)24(27)28)30-13-23(14)12-19(25)15-2-6-17(22)7-3-15;/h2-9,13H,10-12H2,1H3;1H/q+1;/p-1