3-[4-(4-HYDROXY-6-METHYL-2-OXO-2H-PYRAN-3-YL)-1,3-THIAZOL-2-YL]-2-(3-NITROPHENYL)-1,3-THIAZOLIDIN-4-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 DIVZOFSPGMOTBM-UHFFFAOYSA-N
Smiles CC1=CC(=C(C(=O)O1)c2csc(n2)N3C(SCC3=O)c4cccc(c4)[N+](=O)[O-])O
InChI
InChI=1S/C18H13N3O6S2/c1-9-5-13(22)15(17(24)27-9)12-7-29-18(19-12)20-14(23)8-28-16(20)10-3-2-4-11(6-10)21(25)26/h2-7,16,22H,8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H13N3O6S2
Molecular Weight 431.44
AlogP 2.51
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 179.09
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 29.0

Cross References

Resources Reference
ChEMBL CHEMBL2299205
PubChem 76316896
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