4-[[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-2-nitro-phenolate

Systemtic Name: 4-[[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-2-nitro-phenolate Openeye Name: 4-[[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-2-nitro-phenolate CAS Name: 4-[[2-[(4-bromophenyl)methylthio]-1,3-benzothiazol-6-yl]iminomethyl]-2-nitrophenolate IUPAC Name: 4-[[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-2-nitrophenolate Traditional Name: 4-[[2-[(4-bromobenzyl)thio]-1,3-benzothiazol-6-yl]iminomethyl]-2-nitro-phenolate Formula: C21H13BrN3O3S2- MolecularWeight: 499.38022

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CSC2=NC3=C(S2)C=C(C=C3)N=CC4=CC(=C(C=C4)[O-])[N+](=O)[O-])Br

Isomeric SMILES

C1=CC(=CC=C1CSC2=NC3=C(S2)C=C(C=C3)N=CC4=CC(=C(C=C4)[O-])[N+](=O)[O-])Br

InChI

InChI=1S/C21H14BrN3O3S2/c22-15-4-1-13(2-5-15)12-29-21-24-17-7-6-16(10-20(17)30-21)23-11-14-3-8-19(26)18(9-14)25(27)28/h1-11,26H,12H2/p-1