4-chloranyl-3-[2-(4-propan-2-ylphenoxy)ethanoylcarbamothioylamino]benzoic acid

Systemtic Name: 4-chloranyl-3-[2-(4-propan-2-ylphenoxy)ethanoylcarbamothioylamino]benzoic acid Openeye Name: 4-chloro-3-[[2-(4-isopropylphenoxy)acetyl]carbamothioylamino]benzoic acid CAS Name: 4-chloro-3-[[[[1-oxo-2-(4-propan-2-ylphenoxy)ethyl]amino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 4-chloro-3-[[2-(4-propan-2-ylphenoxy)acetyl]carbamothioylamino]benzoic acid Traditional Name: 4-chloro-3-[[2-(4-isopropylphenoxy)acetyl]thiocarbamoylamino]benzoic acid Formula: C19H19ClN2O4S MolecularWeight: 406.88316

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H19ClN2O4S/c1-11(2)12-3-6-14(7-4-12)26-10-17(23)22-19(27)21-16-9-13(18(24)25)5-8-15(16)20/h3-9,11H,10H2,1-2H3,(H,24,25)(H2,21,22,23,27)