1-[1-cyanoethyl-[4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]phenyl]amino]ethyl ethanoate

Systemtic Name: 1-[1-cyanoethyl-[4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]phenyl]amino]ethyl ethanoate Openeye Name: 1-[N-(1-cyanoethyl)-4-[(6-nitro-1,3-benzothiazol-2-yl)azo]anilino]ethyl acetate CAS Name: acetic acid 1-[N-(1-cyanoethyl)-4-[(6-nitro-1,3-benzothiazol-2-yl)azo]anilino]ethyl ester IUPAC Name: 1-[N-(1-cyanoethyl)-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethyl acetate Traditional Name: acetic acid 1-[N-(1-cyanoethyl)-4-[(6-nitro-1,3-benzothiazol-2-yl)azo]anilino]ethyl ester Formula: C20H18N6O4S MolecularWeight: 438.45972

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Descriptors Computed from Structure

Canonical SMILES:

CC(C#N)N(C1=CC=C(C=C1)N=NC2=NC3=C(S2)C=C(C=C3)[N+](=O)[O-])C(C)OC(=O)C

Isomeric SMILES

CC(C#N)N(C1=CC=C(C=C1)N=NC2=NC3=C(S2)C=C(C=C3)[N+](=O)[O-])C(C)OC(=O)C

InChI

InChI=1S/C20H18N6O4S/c1-12(11-21)25(13(2)30-14(3)27)16-6-4-15(5-7-16)23-24-20-22-18-9-8-17(26(28)29)10-19(18)31-20/h4-10,12-13H,1-3H3