4-chloranyl-3-[[4-(phenoxymethyl)phenyl]carbonylcarbamothioylamino]benzoic acid

Systemtic Name: 4-chloranyl-3-[[4-(phenoxymethyl)phenyl]carbonylcarbamothioylamino]benzoic acid Openeye Name: 4-chloro-3-[[4-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid CAS Name: 4-chloro-3-[[[[oxo-[4-(phenoxymethyl)phenyl]methyl]amino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 4-chloro-3-[[4-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid Traditional Name: 4-chloro-3-[[4-(phenoxymethyl)benzoyl]thiocarbamoylamino]benzoic acid Formula: C22H17ClN2O4S MolecularWeight: 440.89938

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)OCC2=CC=C(C=C2)C(=O)NC(=S)NC3=C(C=CC(=C3)C(=O)O)Cl

Isomeric SMILES

C1=CC=C(C=C1)OCC2=CC=C(C=C2)C(=O)NC(=S)NC3=C(C=CC(=C3)C(=O)O)Cl

InChI

InChI=1S/C22H17ClN2O4S/c23-18-11-10-16(21(27)28)12-19(18)24-22(30)25-20(26)15-8-6-14(7-9-15)13-29-17-4-2-1-3-5-17/h1-12H,13H2,(H,27,28)(H2,24,25,26,30)