2-(3,4-difluorophenyl)-5-(methylsulfonyl)-1,3,4-oxadiazole

ID: ALA2228972

PubChem CID: 56957987

Max Phase: Preclinical

Molecular Formula: C9H6F2N2O3S

Molecular Weight: 260.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)c1nnc(-c2ccc(F)c(F)c2)o1

Standard InChI:  InChI=1S/C9H6F2N2O3S/c1-17(14,15)9-13-12-8(16-9)5-2-3-6(10)7(11)4-5/h2-4H,1H3

Standard InChI Key:  QQRGKNHEPJDKIE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.0063   -8.9561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8235   -8.9561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0779   -8.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4149   -7.6973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7562   -8.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8554   -7.9280    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4619   -8.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6407   -7.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4331   -7.3423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9810   -7.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8119   -7.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0354   -6.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4274   -7.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6011   -8.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774   -8.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -7.1731    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8655   -6.0776    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  3  6  1  0
  6  7  1  0
  6  8  2  0
  6  9  2  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  5 10  1  0
 13 16  1  0
 12 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2228972

   2-(3,4-Difluorophenyl)-5-methylsulfonyl-1,3,4-oxadiazole

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: 260.22

Molecular Weight (Monoisotopic): 260.0067

AlogP: 1.42

#Rotatable Bonds: 2

Polar Surface Area: 73.06

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.79

CX LogD: 0.79

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.82

Np Likeness Score: -1.78

References

1. Xu WM, Han FF, He M, Hu DY, He J, Yang S, Song BA..  (2012)  Inhibition of tobacco bacterial wilt with sulfone derivatives containing an 1,3,4-oxadiazole moiety.,  60  (4): [PMID:22208183] [10.1021/jf203772d]

Source

Source(1):

• Scientific Literature