(S)-ETHYL 2-(3-((2-CHLOROTHIAZOL-5-YL)METHYL)-4-(NITROIMINO)-1,3,5-TRIAZINAN-1-YL)-3-METHYLBUTANOATE

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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 NVKSJJINQXHYJD-NSHDSACASA-N
Smiles CCOC(=O)[C@H](C(C)C)N1CN\C(=N/[N+](=O)[O-])\N(Cc2cnc(Cl)s2)C1
InChI
InChI=1S/C14H21ClN6O4S/c1-4-25-12(22)11(9(2)3)20-7-17-14(18-21(23)24)19(8-20)6-10-5-16-13(15)26-10/h5,9,11H,4,6-8H2,1-3H3,(H,17,18)/t11-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H21ClN6O4S
Molecular Weight 404.87
AlogP 4.14
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 144.12
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 26.0

Cross References

Resources Reference
ChEMBL CHEMBL2252532
PubChem 51032501
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