3-(3-MERCAPTO-5-(PHENOXYMETHYL)-4H-1,2,4-TRIAZOL-4-YL)-2-(3-(4-METHOXYPHENYL)-1H-PYRAZOL-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 PZLOBGROOPVYAA-UHFFFAOYSA-N
Smiles COc1ccc(cc1)c2n[nH]cc2C3SCC(=O)N3n4c(S)nnc4COc5ccccc5
InChI
InChI=1S/C22H20N6O3S2/c1-30-15-9-7-14(8-10-15)20-17(11-23-25-20)21-28(19(29)13-33-21)27-18(24-26-22(27)32)12-31-16-5-3-2-4-6-16/h2-11,21H,12-13H2,1H3,(H,23,25)(H,26,32)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H20N6O3S2
Molecular Weight 480.56
AlogP 3.89
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 162.26
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 33.0

Cross References

Resources Reference
ChEMBL CHEMBL2282470
PubChem 76319942
CONTENTS