4-(4-METHOXYBENZYLIDENE)-2-(N-ETHOXYPHTHALIMIDOAMINO)7,7-DIPHENYLIMIDAZO[2',1':2,3][1,3]THIAZOLO[4,5-D]PYRIMIDIN-8(7H)-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 QBTHDXCGPDVZQY-UHFFFAOYSA-N
Smiles COc1ccc(cc1)c2nc(NCCON3C(=O)c4ccccc4C3=O)nc5N6C(=NC(C6=O)(c7ccccc7)c8ccccc8)Sc25
InChI
InChI=1S/C36H26N6O5S/c1-46-25-18-16-22(17-19-25)28-29-30(39-34(38-28)37-20-21-47-42-31(43)26-14-8-9-15-27(26)32(42)44)41-33(45)36(40-35(41)48-29,23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-19H,20-21H2,1H3,(H,37,38,39)

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H26N6O5S
Molecular Weight 654.69
AlogP 6.65
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 151.62
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 48.0

Cross References

Resources Reference
ChEMBL CHEMBL2235145
PubChem 76311602
CONTENTS