4-[[2-[(E)-[(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxidanylidene-1,3-thiazolidin-2-ylidene]methyl]pyridin-1-ium-1-yl]methyl]benzoic acid bromide

Systemtic Name: 4-[[2-[(E)-[(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxidanylidene-1,3-thiazolidin-2-ylidene]methyl]pyridin-1-ium-1-yl]methyl]benzoic acid bromide Openeye Name: 4-[[2-[(E)-[(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-thiazolidin-2-ylidene]methyl]pyridin-1-ium-1-yl]methyl]benzoic acid bromide CAS Name: 4-[[2-[(E)-[(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-thiazolidinylidene]methyl]-1-pyridin-1-iumyl]methyl]benzoic acid bromide IUPAC Name: 4-[[2-[(E)-[(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl]pyridin-1-ium-1-yl]methyl]benzoic acid bromide Traditional Name: 4-[[2-[(E)-[(5E)-3-ethyl-4-keto-5-(3-methyl-1,3-benzothiazol-2-ylidene)thiazolidin-2-ylidene]methyl]pyridin-1-ium-1-yl]methyl]benzoic acid bromide Formula: C27H24BrN3O3S2 MolecularWeight: 582.53176

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=CC2=CC=CC=[N+]2CC3=CC=C(C=C3)C(=O)O)SC(=C4N(C5=CC=CC=C5S4)C)C1=O.[Br-]

Isomeric SMILES

CCN1/C(=C\C2=CC=CC=[N+]2CC3=CC=C(C=C3)C(=O)O)/S/C(=C/4\N(C5=CC=CC=C5S4)C)/C1=O.[Br-]

InChI

InChI=1S/C27H23N3O3S2.BrH/c1-3-30-23(35-24(25(30)31)26-28(2)21-9-4-5-10-22(21)34-26)16-20-8-6-7-15-29(20)17-18-11-13-19(14-12-18)27(32)33;/h4-16H,3,17H2,1-2H3;1H/b26-24+;