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

Systemtic Name: 2-[3-[2-(4-bromophenyl)-2-oxidanylidene-ethyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 3-nitrobenzoate Openeye Name: 2-[3-[2-(4-bromophenyl)-2-oxo-ethyl]-4-methyl-thiazol-3-ium-5-yl]ethyl 3-nitrobenzoate CAS Name: 3-nitrobenzoic acid 2-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-methyl-5-thiazol-3-iumyl]ethyl ester IUPAC Name: 2-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 3-nitrobenzoate Traditional Name: 3-nitrobenzoic acid 2-[3-[2-(4-bromophenyl)-2-keto-ethyl]-4-methyl-thiazol-3-ium-5-yl]ethyl ester Formula: C21H18BrN2O5S+ MolecularWeight: 490.34702

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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(=CC=C3)[N+](=O)[O-]

Isomeric SMILES

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

InChI

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