2-((1-(4-(4-(4-FLUOROBENZYLIDENE)-2-METHYL-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL)PHENYL)ETHYLIDENE)HYDRAZONO)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 CVPYKITUAIMPIP-AKRRJCTQSA-N
Smiles C\C(=N/N=C\1/NC(=O)CS1)\c2ccc(cc2)N3C(=N\C(=C/c4ccc(F)cc4)\C3=O)C
InChI
InChI=1S/C22H18FN5O2S/c1-13(26-27-22-25-20(29)12-31-22)16-5-9-18(10-6-16)28-14(2)24-19(21(28)30)11-15-3-7-17(23)8-4-15/h3-11H,12H2,1-2H3,(H,25,27,29)/b19-11-,26-13+

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H18FN5O2S
Molecular Weight 435.47
AlogP 3.09
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 111.79
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 31.0

Cross References

Resources Reference
ChEMBL CHEMBL2283312
PubChem 76312788
CONTENTS