ethyl (E)-3-[[2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)phenyl]amino]-2-cyano-prop-2-enoate

Systemtic Name: ethyl (E)-3-[[2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)phenyl]amino]-2-cyano-prop-2-enoate Openeye Name: ethyl (E)-3-[2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)anilino]-2-cyano-prop-2-enoate CAS Name: (E)-3-[2-[[(1,3-benzodioxol-5-ylmethylamino)-sulfanylidenemethyl]amino]anilino]-2-cyano-2-propenoic acid ethyl ester IUPAC Name: ethyl (E)-3-[2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)anilino]-2-cyanoprop-2-enoate Traditional Name: (E)-2-cyano-3-[2-(piperonylthiocarbamoylamino)anilino]acrylic acid ethyl ester Formula: C21H20N4O4S MolecularWeight: 424.4729

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(=CNC1=CC=CC=C1NC(=S)NCC2=CC3=C(C=C2)OCO3)C#N

Isomeric SMILES

CCOC(=O)/C(=C/NC1=CC=CC=C1NC(=S)NCC2=CC3=C(C=C2)OCO3)/C#N

InChI

InChI=1S/C21H20N4O4S/c1-2-27-20(26)15(10-22)12-23-16-5-3-4-6-17(16)25-21(30)24-11-14-7-8-18-19(9-14)29-13-28-18/h3-9,12,23H,2,11,13H2,1H3,(H2,24,25,30)/b15-12+