(Z)-2,4,6-tribromo-N-(oxazolidin-2-ylidene)aniline

ID: ALA2286082

PubChem CID: 76327296

Max Phase: Preclinical

Molecular Formula: C9H7Br3N2O

Molecular Weight: 398.88

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Brc1cc(Br)c(/N=C2/NCCO2)c(Br)c1

Standard InChI:  InChI=1S/C9H7Br3N2O/c10-5-3-6(11)8(7(12)4-5)14-9-13-1-2-15-9/h3-4H,1-2H2,(H,13,14)

Standard InChI Key:  DUMALGCLWDWASF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   33.1267   -6.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4975   -7.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3141   -7.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7607   -6.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3849   -5.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5696   -5.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5768   -6.5943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.9487   -7.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5792   -8.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.1578   -8.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8855   -8.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7565   -7.4483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.8277   -5.1338    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   32.3107   -6.4225    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   34.6846   -7.9677    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
  5 13  1  0
  1 14  1  0
  3 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2286082

   N-(2,4,6-tribromophenyl)-4,5-dihydro-1,3-oxazol-2-amine

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: 398.88

Molecular Weight (Monoisotopic): 395.8108

AlogP: 3.58

#Rotatable Bonds: 1

Polar Surface Area: 33.62

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.07

CX LogP: 4.09

CX LogD: 4.09

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.78

Np Likeness Score: -0.22

References

1. HIRASHIMA A, PAN C, KATAFUCHI Y, TANIGUCHI E, ETO M.  (1996)  Synthesis and Octopaminergic-Agonist Activity of 2-(Arylimino)oxazolidines and 2-(Substituted Benzylamino)-2-oxazolines,  21  (4): [10.1584/jpestics.21.419]

Source

Source(1):

• Scientific Literature