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

Systemtic Name: 2-[[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-4-nitro-phenolate Openeye Name: 2-[[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-4-nitro-phenolate CAS Name: 2-[[2-[(4-tert-butylphenyl)methylthio]-1,3-benzothiazol-6-yl]iminomethyl]-4-nitrophenolate IUPAC Name: 2-[[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-4-nitrophenolate Traditional Name: 2-[[2-[(4-tert-butylbenzyl)thio]-1,3-benzothiazol-6-yl]iminomethyl]-4-nitro-phenolate Formula: C25H22N3O3S2- MolecularWeight: 476.59048

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)CSC2=NC3=C(S2)C=C(C=C3)N=CC4=C(C=CC(=C4)[N+](=O)[O-])[O-]

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)CSC2=NC3=C(S2)C=C(C=C3)N=CC4=C(C=CC(=C4)[N+](=O)[O-])[O-]

InChI

InChI=1S/C25H23N3O3S2/c1-25(2,3)18-6-4-16(5-7-18)15-32-24-27-21-10-8-19(13-23(21)33-24)26-14-17-12-20(28(30)31)9-11-22(17)29/h4-14,29H,15H2,1-3H3/p-1