ID: ALA2270020

Max Phase: Preclinical

Molecular Formula: C12H11F3N2O2S2

Molecular Weight: 336.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cn(-c2cccc(C(F)(F)F)c2)/c(=N\S(C)(=O)=O)s1

Standard InChI:  InChI=1S/C12H11F3N2O2S2/c1-8-7-17(11(20-8)16-21(2,18)19)10-5-3-4-9(6-10)12(13,14)15/h3-7H,1-2H3/b16-11+

Standard InChI Key:  REJDMGGCYHAWOV-LFIBNONCSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 336.36

Molecular Weight (Monoisotopic): 336.0214

AlogP: 2.73

#Rotatable Bonds: 2

Polar Surface Area: 51.43

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.61

CX LogD: 2.61

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.85

Np Likeness Score: -1.94

References

1. Sanemitsu Y, Kawamura S, Satoh J, Katayama T, Hashimoto S.  (2006)  Synthesis and herbicidal activity of 2-acylimino-3-phenyl-1,3-thiazolines—A new family of bleaching herbicides—,  31  (3): [10.1584/jpestics.31.305]

Source

Source(1):

• Scientific Literature