4-(4-CHLOROPHENYL)-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 SMFGDASKEZNSGX-UHFFFAOYSA-N
Smiles Clc1ccc(cc1)c2nc(NCCON3C(=O)c4ccccc4C3=O)nc5N6C(=NC(C6=O)(c7ccccc7)c8ccccc8)Sc25
InChI
InChI=1S/C35H23ClN6O4S/c36-24-17-15-21(16-18-24)27-28-29(39-33(38-27)37-19-20-46-42-30(43)25-13-7-8-14-26(25)31(42)44)41-32(45)35(40-34(41)47-28,22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-18H,19-20H2,(H,37,38,39)

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H23ClN6O4S
Molecular Weight 659.11
AlogP 7.33
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 142.38
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 47.0

Cross References

Resources Reference
ChEMBL CHEMBL2235142
PubChem 76322481
CONTENTS