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LDT

Summary
Name:IDD594
Synonyms:[2-(4-BROMO-2-FLUORO-BENZYLTHIOCARBAMOYL)-5-FLUORO-PHENOXY]-ACETIC ACID
Formula:C16 H12 Br F2 N O3 S
Formal charge:0
Formula weight:416.237 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04{2-[(4-bromo-2-fluorobenzyl)carbamothioyl]-5-fluorophenoxy}acetic acid
OpenEye OEToolkits1.5.02-[2-[(4-bromo-2-fluoro-phenyl)methylcarbamothioyl]-5-fluoro-phenoxy]ethanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Brc1cc(F)c(cc1)CNC(=S)c2ccc(F)cc2OCC(=O)O
SMILES_CANONICALCACTVS3.341OC(=O)COc1cc(F)ccc1C(=S)NCc2ccc(Br)cc2F
SMILESCACTVS3.341OC(=O)COc1cc(F)ccc1C(=S)NCc2ccc(Br)cc2F
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc(c(cc1F)OCC(=O)O)C(=S)NCc2ccc(cc2F)Br
SMILESOpenEye OEToolkits1.5.0c1cc(c(cc1F)OCC(=O)O)C(=S)NCc2ccc(cc2F)Br
InChIInChI1.03InChI=1S/C16H12BrF2NO3S/c17-10-2-1-9(13(19)5-10)7-20-16(24)12-4-3-11(18)6-14(12)23-8-15(21)22/h1-6H,7-8H2,(H,20,24)(H,21,22)
InChIKeyInChI1.03JCZUIWYXULSXSW-UHFFFAOYSA-N

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PDB entries from 2024-07-10

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