(E)-3-(4-butoxyphenyl)-2-cyano-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide

Systemtic Name: (E)-3-(4-butoxyphenyl)-2-cyano-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide Openeye Name: (E)-3-(4-butoxyphenyl)-2-cyano-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide CAS Name: (E)-3-(4-butoxyphenyl)-2-cyano-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-propenamide IUPAC Name: (E)-3-(4-butoxyphenyl)-2-cyano-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide Traditional Name: (E)-3-(4-butoxyphenyl)-2-cyano-N-(6-mesyl-1,3-benzothiazol-2-yl)acrylamide Formula: C22H21N3O4S2 MolecularWeight: 455.54984

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)C=C(C#N)C(=O)NC2=NC3=C(S2)C=C(C=C3)S(=O)(=O)C

Isomeric SMILES

CCCCOC1=CC=C(C=C1)/C=C(\C#N)/C(=O)NC2=NC3=C(S2)C=C(C=C3)S(=O)(=O)C

InChI

InChI=1S/C22H21N3O4S2/c1-3-4-11-29-17-7-5-15(6-8-17)12-16(14-23)21(26)25-22-24-19-10-9-18(31(2,27)28)13-20(19)30-22/h5-10,12-13H,3-4,11H2,1-2H3,(H,24,25,26)/b16-12+