ID: ALA2270022

Max Phase: Preclinical

Molecular Formula: C14H13F3N2OS

Molecular Weight: 314.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC(=O)/N=c1\sc(C)cn1-c1cccc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C14H13F3N2OS/c1-3-12(20)18-13-19(8-9(2)21-13)11-6-4-5-10(7-11)14(15,16)17/h4-8H,3H2,1-2H3/b18-13-

Standard InChI Key:  DJCZZUWITKEHCF-AQTBWJFISA-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: 314.33

Molecular Weight (Monoisotopic): 314.0701

AlogP: 3.70

#Rotatable Bonds: 2

Polar Surface Area: 34.36

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.81

CX LogD: 3.81

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.83

Np Likeness Score: -2.05

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