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

ID: ALA2228973

PubChem CID: 56958158

Max Phase: Preclinical

Molecular Formula: C10H8F2N2O3S

Molecular Weight: 274.25

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C10H8F2N2O3S/c1-2-18(15,16)10-14-13-9(17-10)6-3-4-7(11)8(12)5-6/h3-5H,2H2,1H3

Standard InChI Key:  BZBOPNWJNJYLQH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   13.6405   -8.9561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4576   -8.9561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7120   -8.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0491   -7.6973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3903   -8.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4896   -7.9280    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.0961   -8.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2749   -7.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0673   -7.3423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6152   -7.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4460   -7.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6695   -6.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0616   -7.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2353   -8.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0115   -8.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2839   -7.1731    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4997   -6.0776    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9251   -9.2747    0.0000 C   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
  7 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2228973

   2-(3,4-Difluorophenyl)-5-ethylsulfonyl-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: 274.25

Molecular Weight (Monoisotopic): 274.0224

AlogP: 1.81

#Rotatable Bonds: 3

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: 1.30

CX LogD: 1.30

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.85

Np Likeness Score: -2.00

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