3-[[2,2,2-tris(chloranyl)-1-(2-phenoxyethanoylamino)ethyl]carbamothioylamino]benzoic acid

Systemtic Name: 3-[[2,2,2-tris(chloranyl)-1-(2-phenoxyethanoylamino)ethyl]carbamothioylamino]benzoic acid Openeye Name: 3-[[2,2,2-trichloro-1-[(2-phenoxyacetyl)amino]ethyl]carbamothioylamino]benzoic acid CAS Name: 3-[[sulfanylidene-[[2,2,2-trichloro-1-[(1-oxo-2-phenoxyethyl)amino]ethyl]amino]methyl]amino]benzoic acid IUPAC Name: 3-[[2,2,2-trichloro-1-[(2-phenoxyacetyl)amino]ethyl]carbamothioylamino]benzoic acid Traditional Name: 3-[[2,2,2-trichloro-1-[(2-phenoxyacetyl)amino]ethyl]thiocarbamoylamino]benzoic acid Formula: C18H16Cl3N3O4S MolecularWeight: 476.76134

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H16Cl3N3O4S/c19-18(20,21)16(23-14(25)10-28-13-7-2-1-3-8-13)24-17(29)22-12-6-4-5-11(9-12)15(26)27/h1-9,16H,10H2,(H,23,25)(H,26,27)(H2,22,24,29)