(2S,2'S,5S,5'S)-3,3'-(4,4'-(ETHANE-1,2-DIYL)BIS(4,1-PHENYLENE))BIS(2-(2-HYDROXYPHENYL)-5-METHYLTHIAZOLIDIN-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 GZBJBBMWADKETE-OEZRKNEGSA-N
Smiles C[C@@H]1S[C@H](N(C1=O)c2ccc(CCc3ccc(cc3)N4[C@@H](S[C@@H](C)C4=O)c5ccccc5O)cc2)c6ccccc6O
InChI
InChI=1S/C34H32N2O4S2/c1-21-31(39)35(33(41-21)27-7-3-5-9-29(27)37)25-17-13-23(14-18-25)11-12-24-15-19-26(20-16-24)36-32(40)22(2)42-34(36)28-8-4-6-10-30(28)38/h3-10,13-22,33-34,37-38H,11-12H2,1-2H3/t21-,22-,33-,34-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H32N2O4S2
Molecular Weight 596.76
AlogP 7.56
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 131.68
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 42.0

Cross References

Resources Reference
ChEMBL CHEMBL2268797
PubChem 11227171
CONTENTS