(E)-ethyl 3-(3-(trifluoromethyl)phenyl)-4,5,6,7-tetrahydrobenzo[d]thiazol-2(3H)-ylidenecarbamate

ID: ALA2270007

Chembl Id: CHEMBL2270007

PubChem CID: 76326836

Max Phase: Preclinical

Molecular Formula: C17H17F3N2O2S

Molecular Weight: 370.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)/N=c1/sc2c(n1-c1cccc(C(F)(F)F)c1)CCCC2

Standard InChI:  InChI=1S/C17H17F3N2O2S/c1-2-24-16(23)21-15-22(13-8-3-4-9-14(13)25-15)12-7-5-6-11(10-12)17(18,19)20/h5-7,10H,2-4,8-9H2,1H3/b21-15+

Standard InChI Key:  ADQMTUFRPDETRD-RCCKNPSSSA-N

Alternative Forms

1. Parent:

   

   ALA2270007

   ethyl (NE)-N-[3-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-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: 370.40

Molecular Weight (Monoisotopic): 370.0963

AlogP: 4.49

#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: 4.87

CX LogD: 4.87

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.78

Np Likeness Score: -1.82

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