4-methyl-3-[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoic acid

Systemtic Name: 4-methyl-3-[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoic acid Openeye Name: 4-methyl-3-[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoic acid CAS Name: 4-methyl-3-[[1-oxo-2-[[3-[[(E)-1-oxo-3-phenylprop-2-enyl]amino]phenyl]thio]butyl]amino]benzoic acid IUPAC Name: 4-methyl-3-[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoic acid Traditional Name: 4-methyl-3-[2-[[3-[[(E)-3-phenylacryloyl]amino]phenyl]thio]butanoylamino]benzoic acid Formula: C27H26N2O4S MolecularWeight: 474.57134

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NC1=C(C=CC(=C1)C(=O)O)C)SC2=CC=CC(=C2)NC(=O)C=CC3=CC=CC=C3

Isomeric SMILES

CCC(C(=O)NC1=C(C=CC(=C1)C(=O)O)C)SC2=CC=CC(=C2)NC(=O)/C=C/C3=CC=CC=C3

InChI

InChI=1S/C27H26N2O4S/c1-3-24(26(31)29-23-16-20(27(32)33)14-12-18(23)2)34-22-11-7-10-21(17-22)28-25(30)15-13-19-8-5-4-6-9-19/h4-17,24H,3H2,1-2H3,(H,28,30)(H,29,31)(H,32,33)/b15-13+