5-(4-CHLOROPHENYL)-N-PHENYL-2-(4-METHOXYBENZYLIDENE)-7-METHYL-3-OXO-2,3DIHYDRO-5H(1,3)THIAZOLO(3,2-A)-PYRIMIDINE-6-CARBOXAMIDE

/static/temp/default.svg Search structure
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 RYODZFCOBCEYEM-KQWNVCNZSA-N
Smiles COc1ccc(\C=C\2/SC3=NC(=C(C(N3C2=O)c4ccc(Cl)cc4)C(=O)Nc5ccccc5)C)cc1
InChI
InChI=1S/C28H22ClN3O3S/c1-17-24(26(33)31-21-6-4-3-5-7-21)25(19-10-12-20(29)13-11-19)32-27(34)23(36-28(32)30-17)16-18-8-14-22(35-2)15-9-18/h3-16,25H,1-2H3,(H,31,33)/b23-16-

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H22ClN3O3S
Molecular Weight 516.01
AlogP 5.68
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 96.3
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 36.0

Cross References

Resources Reference
ChEMBL CHEMBL2283291
PubChem 6133656
CONTENTS