ID: ALA2270025

Max Phase: Preclinical

Molecular Formula: C16H17F3N2OS

Molecular Weight: 342.39

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C16H17F3N2OS/c1-10-9-21(14(23-10)20-13(22)15(2,3)4)12-7-5-6-11(8-12)16(17,18)19/h5-9H,1-4H3/b20-14-

Standard InChI Key:  UJSDBUKEGCNPRS-ZHZULCJRSA-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: 342.39

Molecular Weight (Monoisotopic): 342.1014

AlogP: 4.34

#Rotatable Bonds: 1

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: 4.91

CX LogD: 4.91

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.76

Np Likeness Score: -1.75

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