2-[ethyl-[4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenyl]amino]ethyl 3-oxidanylidenebutanoate

Systemtic Name: 2-[ethyl-[4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenyl]amino]ethyl 3-oxidanylidenebutanoate Openeye Name: 2-[N-ethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)azo]anilino]ethyl 3-oxobutanoate CAS Name: 3-oxobutanoic acid 2-[N-ethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)azo]anilino]ethyl ester IUPAC Name: 2-[N-ethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]ethyl 3-oxobutanoate Traditional Name: 3-ketobutyric acid 2-[N-ethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)azo]anilino]ethyl ester Formula: C21H21N5O5S MolecularWeight: 455.48694

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CCOC(=O)CC(=O)C)C1=CC=C(C=C1)N=NC2=C3C=C(C=CC3=NS2)[N+](=O)[O-]

Isomeric SMILES

CCN(CCOC(=O)CC(=O)C)C1=CC=C(C=C1)N=NC2=C3C=C(C=CC3=NS2)[N+](=O)[O-]

InChI

InChI=1S/C21H21N5O5S/c1-3-25(10-11-31-20(28)12-14(2)27)16-6-4-15(5-7-16)22-23-21-18-13-17(26(29)30)8-9-19(18)24-32-21/h4-9,13H,3,10-12H2,1-2H3