4-methoxy-3-[3-(4-propan-2-ylphenyl)prop-2-enoylcarbamothioylamino]benzoic acid

Systemtic Name: 4-methoxy-3-[3-(4-propan-2-ylphenyl)prop-2-enoylcarbamothioylamino]benzoic acid Openeye Name: 3-[3-(4-isopropylphenyl)prop-2-enoylcarbamothioylamino]-4-methoxy-benzoic acid CAS Name: 4-methoxy-3-[[[[1-oxo-3-(4-propan-2-ylphenyl)prop-2-enyl]amino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 4-methoxy-3-[3-(4-propan-2-ylphenyl)prop-2-enoylcarbamothioylamino]benzoic acid Traditional Name: 4-methoxy-3-[(3-p-cumenylacryloyl)thiocarbamoylamino]benzoic acid Formula: C21H22N2O4S MolecularWeight: 398.47538

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC=C(C=C1)C=CC(=O)NC(=S)NC2=C(C=CC(=C2)C(=O)O)OC

Isomeric SMILES

CC(C)C1=CC=C(C=C1)C=CC(=O)NC(=S)NC2=C(C=CC(=C2)C(=O)O)OC

InChI

InChI=1S/C21H22N2O4S/c1-13(2)15-7-4-14(5-8-15)6-11-19(24)23-21(28)22-17-12-16(20(25)26)9-10-18(17)27-3/h4-13H,1-3H3,(H,25,26)(H2,22,23,24,28)