1-CYCLOPROPYL-6-FLUORO-1,4-DIHYDRO-7-[4-{5-(2-OXO-2-PMETHOXYPHENYLETHYLTHIO)-1,3,4-THIADIAZOL-2-YL}PIPERAZIN-1-YL]-4-OXOQUINOLINE-3-CARBOXYLIC ACID

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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 QIOYIXYGWFSTRF-UHFFFAOYSA-N
Smiles COc1ccc(cc1)C(=O)CSc2nnc(s2)N3CCN(CC3)c4cc5N(C=C(C(=O)O)C(=O)c5cc4F)C6CC6
InChI
InChI=1S/C28H26FN5O5S2/c1-39-18-6-2-16(3-7-18)24(35)15-40-28-31-30-27(41-28)33-10-8-32(9-11-33)23-13-22-19(12-21(23)29)25(36)20(26(37)38)14-34(22)17-4-5-17/h2-3,6-7,12-14,17H,4-5,8-11,15H2,1H3,(H,37,38)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H26FN5O5S2
Molecular Weight 595.66
AlogP 4.44
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 169.7
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 41.0

Cross References

Resources Reference
ChEMBL CHEMBL2282668
PubChem 76323601
CONTENTS