N-{5-[(4-FLUOROPHENYL)METHYLENE]-2-(4-HYDROXYPHENYL)-4-OXO(1,3-THIAZOLIDIN-3-YL)}{4-[2-(4-METHYLPHENYL)-4-OXO(3-HYDROQUINAZOLIN-3-YL)]PHENYL}CARBOXAMIDE

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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 IURGVBZTNQFOTD-NVMPUMLXSA-N
Smiles Cc1ccc(cc1)C2=Nc3ccccc3C(=O)N2c4ccc(cc4)C(=O)NN5C(S\C(=C/c6ccc(F)cc6)\C5=O)c7ccc(O)cc7
InChI
InChI=1S/C38H27FN4O4S/c1-23-6-10-25(11-7-23)34-40-32-5-3-2-4-31(32)36(46)42(34)29-18-12-26(13-19-29)35(45)41-43-37(47)33(22-24-8-16-28(39)17-9-24)48-38(43)27-14-20-30(44)21-15-27/h2-22,38,44H,1H3,(H,41,45)/b33-22-

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H27FN4O4S
Molecular Weight 654.71
AlogP 7.29
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 127.61
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 48.0

Cross References

Resources Reference
ChEMBL CHEMBL2237244
PubChem 66561251
CONTENTS