ethyl 5-cyano-3-(3-(trifluoromethyl)phenyl)thiazol-2(3H)-ylidenecarbamate

ID: ALA2270005

Chembl Id: CHEMBL2270005

PubChem CID: 76308708

Max Phase: Preclinical

Molecular Formula: C14H10F3N3O2S

Molecular Weight: 341.31

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C14H10F3N3O2S/c1-2-22-13(21)19-12-20(8-11(7-18)23-12)10-5-3-4-9(6-10)14(15,16)17/h3-6,8H,2H2,1H3/b19-12+

Standard InChI Key:  UZPJOEHJESDSGY-XDHOZWIPSA-N

Alternative Forms

1. Parent:

   

   ALA2270005

   ethyl (NE)-N-[5-cyano-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]carbamate

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: 341.31

Molecular Weight (Monoisotopic): 341.0446

AlogP: 3.49

#Rotatable Bonds: 2

Polar Surface Area: 67.38

Molecular Species:

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.74

CX LogD: 3.74

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.84

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