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WG5

Summary
Name:4-[(Z)-{(3M)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene}methyl]benzoic acid
Formula:C18 H10 F3 N O3 S2
Formal charge:0
Formula weight:409.402 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.014-[(Z)-{(3M)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene}methyl]benzoic acid
OpenEye OEToolkits2.0.74-[(~{Z})-[4-oxidanylidene-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01S=C1S\C(=C/c2ccc(cc2)C(=O)O)C(=O)N1c1cccc(c1)C(F)(F)F
InChIInChI1.06InChI=1S/C18H10F3NO3S2/c19-18(20,21)12-2-1-3-13(9-12)22-15(23)14(27-17(22)26)8-10-4-6-11(7-5-10)16(24)25/h1-9H,(H,24,25)/b14-8-
InChIKeyInChI1.06JIMHYXZZCWVCMI-ZSOIEALJSA-N
SMILES_CANONICALCACTVS3.385OC(=O)c1ccc(cc1)\C=C\2SC(=S)N(C\2=O)c3cccc(c3)C(F)(F)F
SMILESCACTVS3.385OC(=O)c1ccc(cc1)C=C2SC(=S)N(C2=O)c3cccc(c3)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(cc(c1)N2C(=O)/C(=C/c3ccc(cc3)C(=O)O)/SC2=S)C(F)(F)F
SMILESOpenEye OEToolkits2.0.7c1cc(cc(c1)N2C(=O)C(=Cc3ccc(cc3)C(=O)O)SC2=S)C(F)(F)F

221051

PDB entries from 2024-06-12

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