2-[[2-[2-(butylamino)-2-oxidanylidene-ethyl]sulfanyl-1,3-benzothiazol-6-yl]iminomethyl]-4-nitro-phenolate

Systemtic Name: 2-[[2-[2-(butylamino)-2-oxidanylidene-ethyl]sulfanyl-1,3-benzothiazol-6-yl]iminomethyl]-4-nitro-phenolate Openeye Name: 2-[[2-[2-(butylamino)-2-oxo-ethyl]sulfanyl-1,3-benzothiazol-6-yl]iminomethyl]-4-nitro-phenolate CAS Name: 2-[[2-[[2-(butylamino)-2-oxoethyl]thio]-1,3-benzothiazol-6-yl]iminomethyl]-4-nitrophenolate IUPAC Name: 2-[[2-[2-(butylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]iminomethyl]-4-nitrophenolate Traditional Name: 2-[[2-[[2-(butylamino)-2-keto-ethyl]thio]-1,3-benzothiazol-6-yl]iminomethyl]-4-nitro-phenolate Formula: C20H19N4O4S2- MolecularWeight: 443.51926

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Descriptors Computed from Structure

Canonical SMILES:

CCCCNC(=O)CSC1=NC2=C(S1)C=C(C=C2)N=CC3=C(C=CC(=C3)[N+](=O)[O-])[O-]

Isomeric SMILES

CCCCNC(=O)CSC1=NC2=C(S1)C=C(C=C2)N=CC3=C(C=CC(=C3)[N+](=O)[O-])[O-]

InChI

InChI=1S/C20H20N4O4S2/c1-2-3-8-21-19(26)12-29-20-23-16-6-4-14(10-18(16)30-20)22-11-13-9-15(24(27)28)5-7-17(13)25/h4-7,9-11,25H,2-3,8,12H2,1H3,(H,21,26)/p-1