ethyl 4-bromo-5-methyl-3-(3-(trifluoromethyl)phenyl)thiazol-2(3H)-ylidenecarbamate

ID: ALA2270008

Chembl Id: CHEMBL2270008

PubChem CID: 76312415

Max Phase: Preclinical

Molecular Formula: C14H12BrF3N2O2S

Molecular Weight: 409.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)/N=c1/sc(C)c(Br)n1-c1cccc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C14H12BrF3N2O2S/c1-3-22-13(21)19-12-20(11(15)8(2)23-12)10-6-4-5-9(7-10)14(16,17)18/h4-7H,3H2,1-2H3/b19-12+

Standard InChI Key:  PCBKROMVFACOOT-XDHOZWIPSA-N

Alternative Forms

1. Parent:

   

   ALA2270008

   ethyl (NE)-N-[4-bromo-5-methyl-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: 409.23

Molecular Weight (Monoisotopic): 407.9755

AlogP: 4.69

#Rotatable Bonds: 2

Polar Surface Area: 43.59

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

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: 0.72

Np Likeness Score: -1.68

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