2-(3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL)-3-(3-MERCAPTO-5-(O-TOLYLOXYMETHYL)-4H-1,2,4-TRIAZOL-4-YL)THIAZOLIDIN-4-ONE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key ZPCFMKZWHSPINN-UHFFFAOYSA-N
Smiles Cc1ccccc1OCc2nnc(S)n2N3C(SCC3=O)c4c[nH]nc4c5ccc(F)cc5
InChI
InChI=1S/C22H19FN6O2S2/c1-13-4-2-3-5-17(13)31-11-18-25-27-22(32)28(18)29-19(30)12-33-21(29)16-10-24-26-20(16)14-6-8-15(23)9-7-14/h2-10,21H,11-12H2,1H3,(H,24,26)(H,27,32)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H19FN6O2S2
Molecular Weight 482.55
AlogP 4.6
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 153.02
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 33.0

Cross References

Resources Reference
ChEMBL CHEMBL2282472
PubChem 76330826
CONTENTS