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

Systemtic Name: 2-[3-[2-(4-bromophenyl)-2-oxidanylidene-ethyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 2-chloranyl-5-nitro-benzoate Openeye Name: 2-[3-[2-(4-bromophenyl)-2-oxo-ethyl]-4-methyl-thiazol-3-ium-5-yl]ethyl 2-chloro-5-nitro-benzoate CAS Name: 2-chloro-5-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 2-chloro-5-nitrobenzoate Traditional Name: 2-chloro-5-nitro-benzoic acid 2-[3-[2-(4-bromophenyl)-2-keto-ethyl]-4-methyl-thiazol-3-ium-5-yl]ethyl ester Formula: C21H17BrClN2O5S+ MolecularWeight: 524.79208

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

Isomeric SMILES

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

InChI

InChI=1S/C21H17BrClN2O5S/c1-13-20(31-12-24(13)11-19(26)14-2-4-15(22)5-3-14)8-9-30-21(27)17-10-16(25(28)29)6-7-18(17)23/h2-7,10,12H,8-9,11H2,1H3/q+1