ethyl 3-(3-(trifluoromethyl)phenyl)-3,4,5,6-tetrahydro-2H-cyclopenta[d]thiazol-2-ylidenecarbamate

ID: ALA2270006

Chembl Id: CHEMBL2270006

PubChem CID: 76315925

Max Phase: Preclinical

Molecular Formula: C16H15F3N2O2S

Molecular Weight: 356.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)/N=c1/sc2c(n1-c1cccc(C(F)(F)F)c1)CCC2

Standard InChI:  InChI=1S/C16H15F3N2O2S/c1-2-23-15(22)20-14-21(12-7-4-8-13(12)24-14)11-6-3-5-10(9-11)16(17,18)19/h3,5-6,9H,2,4,7-8H2,1H3/b20-14+

Standard InChI Key:  HPSCZUYOHUXAMQ-XSFVSMFZSA-N

Alternative Forms

1. Parent:

   

   ALA2270006

   ethyl (NE)-N-[3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[d][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: 356.37

Molecular Weight (Monoisotopic): 356.0806

AlogP: 4.10

#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: 4.43

CX LogD: 4.43

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.81

Np Likeness Score: -1.91

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