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

Systemtic Name: 2-[[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-4-nitro-phenolate Openeye Name: 2-[[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-4-nitro-phenolate CAS Name: 2-[[2-[(4-bromophenyl)methylthio]-1,3-benzothiazol-6-yl]iminomethyl]-4-nitrophenolate IUPAC Name: 2-[[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-4-nitrophenolate Traditional Name: 2-[[2-[(4-bromobenzyl)thio]-1,3-benzothiazol-6-yl]iminomethyl]-4-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=C(C=CC(=C4)[N+](=O)[O-])[O-])Br

Isomeric SMILES

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

InChI

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