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Summary

Name:{2-methyl-4-[({5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl}methyl)sulfanyl]phenoxy}acetic acid
Formula:C19 H15 F3 N2 O3 S2
Formal charge:0
Molecular weight:440.459 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01{2-methyl-4-[({5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl}methyl)sulfanyl]phenoxy}acetic acid
OpenEye OEToolkits2.0.62-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methylsulfanyl]phenoxy]ethanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c3(c1ccc(C(F)(F)F)cc1)nnc(CSc2ccc(OCC(=O)O)c(C)c2)s3
InChIInChI1.03InChI=1S/C19H15F3N2O3S2/c1-11-8-14(6-7-15(11)27-9-17(25)26)28-10-16-23-24-18(29-16)12-2-4-13(5-3-12)19(20,21)22/h2-8H,9-10H2,1H3,(H,25,26)
InChIKeyInChI1.03NLJZRFBMZSIDNW-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1cc(SCc2sc(nn2)c3ccc(cc3)C(F)(F)F)ccc1OCC(O)=O
SMILESCACTVS3.385Cc1cc(SCc2sc(nn2)c3ccc(cc3)C(F)(F)F)ccc1OCC(O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1cc(ccc1OCC(=O)O)SCc2nnc(s2)c3ccc(cc3)C(F)(F)F
SMILESOpenEye OEToolkits2.0.6Cc1cc(ccc1OCC(=O)O)SCc2nnc(s2)c3ccc(cc3)C(F)(F)F