4-chloro-N-(5-methyl-3-(3-(trifluoromethyl)phenyl)thiazol-2(3H)-ylidene)aniline

ID: ALA2270012

Chembl Id: CHEMBL2270012

PubChem CID: 76319643

Max Phase: Preclinical

Molecular Formula: C17H12ClF3N2S

Molecular Weight: 368.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cn(-c2cccc(C(F)(F)F)c2)/c(=N/c2ccc(Cl)cc2)s1

Standard InChI:  InChI=1S/C17H12ClF3N2S/c1-11-10-23(15-4-2-3-12(9-15)17(19,20)21)16(24-11)22-14-7-5-13(18)6-8-14/h2-10H,1H3/b22-16-

Standard InChI Key:  LNCRDPFFQVVVJZ-JWGURIENSA-N

Alternative Forms

1. Parent:

   

   ALA2270012

   N-(4-chlorophenyl)-5-methyl-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine

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: 368.81

Molecular Weight (Monoisotopic): 368.0362

AlogP: 5.75

#Rotatable Bonds: 2

Polar Surface Area: 17.29

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.97

CX LogP: 6.23

CX LogD: 6.23

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.55

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