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657

Summary
Name:6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
Synonyms:Riluzole
Formula:C8 H5 F3 N2 O S
Formal charge:0
Formula weight:234.198 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.016-(trifluoromethoxy)-1,3-benzothiazol-2-amine
OpenEye OEToolkits2.0.46-(trifluoromethyloxy)-1,3-benzothiazol-2-amine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c12cc(OC(F)(F)F)ccc1nc(N)s2
InChIInChI1.03InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)
InChIKeyInChI1.03FTALBRSUTCGOEG-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Nc1sc2cc(OC(F)(F)F)ccc2n1
SMILESCACTVS3.385Nc1sc2cc(OC(F)(F)F)ccc2n1
SMILES_CANONICALOpenEye OEToolkits2.0.4c1cc2c(cc1OC(F)(F)F)sc(n2)N
SMILESOpenEye OEToolkits2.0.4c1cc2c(cc1OC(F)(F)F)sc(n2)N

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PDB entries from 2024-03-27

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