dimethyl 5-[(3-chloranyl-4-fluoranyl-phenyl)carbamothioylamino]benzene-1,3-dicarboxylate

Systemtic Name: dimethyl 5-[(3-chloranyl-4-fluoranyl-phenyl)carbamothioylamino]benzene-1,3-dicarboxylate Openeye Name: dimethyl 5-[(3-chloro-4-fluoro-phenyl)carbamothioylamino]benzene-1,3-dicarboxylate CAS Name: 5-[[(3-chloro-4-fluoroanilino)-sulfanylidenemethyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 5-[(3-chloro-4-fluorophenyl)carbamothioylamino]benzene-1,3-dicarboxylate Traditional Name: 5-[(3-chloro-4-fluoro-phenyl)thiocarbamoylamino]benzene-1,3-dicarboxylic acid dimethyl ester Formula: C17H14ClFN2O4S MolecularWeight: 396.820463

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H14ClFN2O4S/c1-24-15(22)9-5-10(16(23)25-2)7-12(6-9)21-17(26)20-11-3-4-14(19)13(18)8-11/h3-8H,1-2H3,(H2,20,21,26)