3-[[2,2,2-tris(chloranyl)-1-[(4-iodophenyl)carbonylamino]ethyl]carbamothioylamino]benzoic acid

Systemtic Name: 3-[[2,2,2-tris(chloranyl)-1-[(4-iodophenyl)carbonylamino]ethyl]carbamothioylamino]benzoic acid Openeye Name: 3-[[2,2,2-trichloro-1-[(4-iodobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid CAS Name: 3-[[sulfanylidene-[[2,2,2-trichloro-1-[[(4-iodophenyl)-oxomethyl]amino]ethyl]amino]methyl]amino]benzoic acid IUPAC Name: 3-[[2,2,2-trichloro-1-[(4-iodobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid Traditional Name: 3-[[2,2,2-trichloro-1-[(4-iodobenzoyl)amino]ethyl]thiocarbamoylamino]benzoic acid Formula: C17H13Cl3IN3O3S MolecularWeight: 572.63189

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C2=CC=C(C=C2)I)C(=O)O

Isomeric SMILES

C1=CC(=CC(=C1)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C2=CC=C(C=C2)I)C(=O)O

InChI

InChI=1S/C17H13Cl3IN3O3S/c18-17(19,20)15(23-13(25)9-4-6-11(21)7-5-9)24-16(28)22-12-3-1-2-10(8-12)14(26)27/h1-8,15H,(H,23,25)(H,26,27)(H2,22,24,28)