2-[2-(4-chloranyl-3,5-dimethyl-phenoxy)ethanoylcarbamothioylamino]-5-iodanyl-benzoic acid

Systemtic Name: 2-[2-(4-chloranyl-3,5-dimethyl-phenoxy)ethanoylcarbamothioylamino]-5-iodanyl-benzoic acid Openeye Name: 2-[[2-(4-chloro-3,5-dimethyl-phenoxy)acetyl]carbamothioylamino]-5-iodo-benzoic acid CAS Name: 2-[[[[2-(4-chloro-3,5-dimethylphenoxy)-1-oxoethyl]amino]-sulfanylidenemethyl]amino]-5-iodobenzoic acid IUPAC Name: 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]carbamothioylamino]-5-iodobenzoic acid Traditional Name: 2-[[2-(4-chloro-3,5-dimethyl-phenoxy)acetyl]thiocarbamoylamino]-5-iodo-benzoic acid Formula: C18H16ClIN2O4S MolecularWeight: 518.75311

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1Cl)C)OCC(=O)NC(=S)NC2=C(C=C(C=C2)I)C(=O)O

Isomeric SMILES

CC1=CC(=CC(=C1Cl)C)OCC(=O)NC(=S)NC2=C(C=C(C=C2)I)C(=O)O

InChI

InChI=1S/C18H16ClIN2O4S/c1-9-5-12(6-10(2)16(9)19)26-8-15(23)22-18(27)21-14-4-3-11(20)7-13(14)17(24)25/h3-7H,8H2,1-2H3,(H,24,25)(H2,21,22,23,27)