5-methyl-3-(3-(trifluoromethyl)phenyl)thiazol-2(3H)-imine

ID: ALA2270010

Chembl Id: CHEMBL2270010

Cas Number: 137402-43-8

PubChem CID: 11021546

Max Phase: Preclinical

Molecular Formula: C11H9F3N2S

Molecular Weight: 258.27

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C11H9F3N2S/c1-7-6-16(10(15)17-7)9-4-2-3-8(5-9)11(12,13)14/h2-6,15H,1H3

Standard InChI Key:  QWMCDFGURPBMNF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2270010

   2(3H)-Thiazolimine, 5-methyl-3-[3-(trifluoromethyl)phenyl]-

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

Calculated Properties

Molecular Weight: 258.27

Molecular Weight (Monoisotopic): 258.0439

AlogP: 3.35

#Rotatable Bonds: 1

Polar Surface Area: 28.78

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.88

CX LogP: 3.57

CX LogD: 2.98

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.81

Np Likeness Score: -1.78

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