(Z)-2,3,4-trichloro-N-(oxazolidin-2-ylidene)aniline

ID: ALA2286081

PubChem CID: 76320065

Max Phase: Preclinical

Molecular Formula: C9H7Cl3N2O

Molecular Weight: 265.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1ccc(/N=C2/NCCO2)c(Cl)c1Cl

Standard InChI:  InChI=1S/C9H7Cl3N2O/c10-5-1-2-6(8(12)7(5)11)14-9-13-3-4-15-9/h1-2H,3-4H2,(H,13,14)

Standard InChI Key:  CMWGRXHRQUGWHN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   27.9471   -7.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3179   -7.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1344   -7.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5810   -7.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2053   -6.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3899   -6.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3972   -7.2794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.7691   -8.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3995   -8.7352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9781   -9.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7058   -8.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5768   -8.1334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6480   -5.8189    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   28.0170   -5.7391    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   27.1310   -7.1076    0.0000 Cl  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
  6 14  1  0
  1 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2286081

   N-(2,3,4-trichlorophenyl)-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: 265.53

Molecular Weight (Monoisotopic): 263.9624

AlogP: 3.25

#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: 3.86

CX LogP: 3.59

CX LogD: 3.59

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.79

Np Likeness Score: -0.83

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