S-(thiazol-2-yl) 5-(2,6-difluorophenyl)furan-2-carbothioate

ID: ALA5282036

Max Phase: Preclinical

Molecular Formula: C14H7F2NO2S2

Molecular Weight: 323.35

Names and Identifiers

Canonical SMILES:  O=C(Sc1nccs1)c1ccc(-c2c(F)cccc2F)o1

Standard InChI:  InChI=1S/C14H7F2NO2S2/c15-8-2-1-3-9(16)12(8)10-4-5-11(19-10)13(18)21-14-17-6-7-20-14/h1-7H

Standard InChI Key:  LZGWBVPPTVRFGY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -3.4963    0.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7817    1.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0699    0.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0699    0.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7799   -0.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4963    0.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7799   -1.2029    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3552   -0.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6406    0.0340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0218   -0.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526   -1.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1767   -1.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7751   -0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9887    0.4733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586   -0.9072    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1557   -0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693    0.1034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108    0.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4963   -0.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8483   -1.1337    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3552    1.2718    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  1  6  1  0
  5  7  1  0
  8  4  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 12 11  1  0
  8 12  2  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 17 16  2  0
 17 18  1  0
 18 19  2  0
 20 19  1  0
 16 20  1  0
  3 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5282036

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 323.35

Molecular Weight (Monoisotopic): 322.9886

AlogP: 4.61

#Rotatable Bonds: 3

Polar Surface Area: 43.10

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.90

CX LogP: 4.37

CX LogD: 4.37

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.66

Np Likeness Score: -1.60

References

1. He M, Li YJ, Shao J, Li YS, Cui ZN..  (2023)  Synthesis and biological evaluation of 2,5-disubstituted furan derivatives containing 1,3-thiazole moiety as potential α-glucosidase inhibitors.,  83  [PMID:36764471] [10.1016/j.bmcl.2023.129173]

Source

Source(1):

• Scientific Literature