(Z)-2,3-dichloro-N-(oxazolidin-2-ylidene)aniline

ID: ALA2286073

PubChem CID: 76334532

Max Phase: Preclinical

Molecular Formula: C9H8Cl2N2O

Molecular Weight: 231.08

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1cccc(/N=C2/NCCO2)c1Cl

Standard InChI:  InChI=1S/C9H8Cl2N2O/c10-6-2-1-3-7(8(6)11)13-9-12-4-5-14-9/h1-3H,4-5H2,(H,12,13)

Standard InChI Key:  IIIUTCHLRIAOKQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
   22.5115   -1.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8823   -2.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6988   -2.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1455   -2.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7697   -1.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9544   -1.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9616   -2.0461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3335   -2.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9640   -3.5018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5425   -4.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2703   -3.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1413   -2.9001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2124   -0.5856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   22.5814   -0.5057    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
M  END

Alternative Forms

1. Parent:

   

   ALA2286073

   N-(2,3-dichlorophenyl)-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: 231.08

Molecular Weight (Monoisotopic): 230.0014

AlogP: 2.60

#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: 4.00

CX LogP: 2.99

CX LogD: 2.99

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.81

Np Likeness Score: -1.03

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