ID: ALA2269797

Max Phase: Preclinical

Molecular Formula: C13H9F5N2OS

Molecular Weight: 336.29

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C13H9F5N2OS/c1-7-6-20(12(22-7)19-11(21)10(14)15)9-4-2-3-8(5-9)13(16,17)18/h2-6,10H,1H3/b19-12-

Standard InChI Key:  JNXVDQMTZWUXRC-UNOMPAQXSA-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: 336.29

Molecular Weight (Monoisotopic): 336.0356

AlogP: 3.56

#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: 13.28

CX Basic pKa:

CX LogP: 3.53

CX LogD: 3.53

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.77

Np Likeness Score: -1.87

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