ETHYL-2-METHYL-4-(2, 6-DICHLORO PHENYL)-4H-PYRIMIDO[2,1-B][1,3]BENZOTHIAZOLE-3-CARBOXYLATE

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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 UTSMBABFEUKUEL-UHFFFAOYSA-N
Smiles CCOC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c4c(Cl)cccc4Cl
InChI
InChI=1S/C20H16Cl2N2O2S/c1-3-26-19(25)16-11(2)23-20-24(14-9-4-5-10-15(14)27-20)18(16)17-12(21)7-6-8-13(17)22/h4-10,18H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H16Cl2N2O2S
Molecular Weight 419.32
AlogP 5.74
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 67.19
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 27.0

Cross References

Resources Reference
ChEMBL CHEMBL2238142
PubChem 71495956
CONTENTS