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

Systemtic Name: 2-[2-cyanoethyl-[4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]amino]ethyl ethanoate Openeye Name: 2-[N-(2-cyanoethyl)-4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)azo]anilino]ethyl acetate CAS Name: acetic acid 2-[N-(2-cyanoethyl)-4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)azo]anilino]ethyl ester IUPAC Name: 2-[N-(2-cyanoethyl)-4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)diazenyl]anilino]ethyl acetate Traditional Name: acetic acid 2-[N-(2-cyanoethyl)-4-[(6-mesyl-1,3-benzothiazol-2-yl)azo]anilino]ethyl ester Formula: C21H21N5O4S2 MolecularWeight: 471.55254

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OCCN(CCC#N)C1=CC=C(C=C1)N=NC2=NC3=C(S2)C=C(C=C3)S(=O)(=O)C

Isomeric SMILES

CC(=O)OCCN(CCC#N)C1=CC=C(C=C1)N=NC2=NC3=C(S2)C=C(C=C3)S(=O)(=O)C

InChI

InChI=1S/C21H21N5O4S2/c1-15(27)30-13-12-26(11-3-10-22)17-6-4-16(5-7-17)24-25-21-23-19-9-8-18(32(2,28)29)14-20(19)31-21/h4-9,14H,3,11-13H2,1-2H3