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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

COC(=O)C1=CC(=CC(=C1)NC(=S)NC2=CC(=C(C=C2)Cl)F)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)20-11-3-4-13(18)14(19)8-11/h3-8H,1-2H3,(H2,20,21,26)