METHYL 2-(2-(5-((5-(4-CHLOROPHENYL)FURAN-2-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)ACETAMIDO)-3-(4-HYDROXYPHENYL)PROPANOATE

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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 XMUQQNBUQCGZKE-XKZIYDEJSA-N
Smiles COC(=O)C(Cc1ccc(O)cc1)NC(=O)CN2C(=S)S\C(=C/c3oc(cc3)c4ccc(Cl)cc4)\C2=O
InChI
InChI=1S/C26H21ClN2O6S2/c1-34-25(33)20(12-15-2-8-18(30)9-3-15)28-23(31)14-29-24(32)22(37-26(29)36)13-19-10-11-21(35-19)16-4-6-17(27)7-5-16/h2-11,13,20,30H,12,14H2,1H3,(H,28,31)/b22-13-

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H21ClN2O6S2
Molecular Weight 557.04
AlogP 5.48
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 166.46
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 37.0

Cross References

Resources Reference
ChEMBL CHEMBL2262077
PubChem 76326600
CONTENTS