ETHYL-2-METHYL-4-(2-HYDROXY 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 VKSQWDYIDVONRW-UHFFFAOYSA-N
Smiles CCOC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c4ccccc4O
InChI
InChI=1S/C20H18N2O3S/c1-3-25-19(24)17-12(2)21-20-22(14-9-5-7-11-16(14)26-20)18(17)13-8-4-6-10-15(13)23/h4-11,18,23H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H18N2O3S
Molecular Weight 366.43
AlogP 4.17
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 87.43
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 26.0

Cross References

Resources Reference
ChEMBL CHEMBL2238139
PubChem 76329917
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