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

ID: ALA2269800

Chembl Id: CHEMBL2269800

PubChem CID: 76312400

Max Phase: Preclinical

Molecular Formula: C14H13F3N2O2S

Molecular Weight: 330.33

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C14H13F3N2O2S/c1-3-21-13(20)18-12-19(9(2)8-22-12)11-6-4-5-10(7-11)14(15,16)17/h4-8H,3H2,1-2H3/b18-12+

Standard InChI Key:  WUUPHZVEHJGLSZ-LDADJPATSA-N

Alternative Forms

1. Parent:

   

   ALA2269800

   ethyl (NE)-N-[4-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: 330.33

Molecular Weight (Monoisotopic): 330.0650

AlogP: 3.92

#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: 4.01

CX LogD: 4.01

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.84

Np Likeness Score: -2.01

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