2-chloranyl-5-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]carbamothioylamino]benzoic acid

Systemtic Name: 2-chloranyl-5-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]carbamothioylamino]benzoic acid Openeye Name: 2-chloro-5-[[(E)-3-(4-isopropylphenyl)prop-2-enoyl]carbamothioylamino]benzoic acid CAS Name: 2-chloro-5-[[[[(E)-1-oxo-3-(4-propan-2-ylphenyl)prop-2-enyl]amino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 2-chloro-5-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]carbamothioylamino]benzoic acid Traditional Name: 2-chloro-5-[[(E)-3-p-cumenylacryloyl]thiocarbamoylamino]benzoic acid Formula: C20H19ClN2O3S MolecularWeight: 402.89446

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CC(C)C1=CC=C(C=C1)/C=C/C(=O)NC(=S)NC2=CC(=C(C=C2)Cl)C(=O)O

InChI

InChI=1S/C20H19ClN2O3S/c1-12(2)14-6-3-13(4-7-14)5-10-18(24)23-20(27)22-15-8-9-17(21)16(11-15)19(25)26/h3-12H,1-2H3,(H,25,26)(H2,22,23,24,27)/b10-5+