(2Z)-N-(3-chlorophenyl)-1,3-oxazolidin-2-imine

ID: ALA2285878

PubChem CID: 54480309

Max Phase: Preclinical

Molecular Formula: C9H9ClN2O

Molecular Weight: 196.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1cccc(/N=C2/NCCO2)c1

Standard InChI:  InChI=1S/C9H9ClN2O/c10-7-2-1-3-8(6-7)12-9-11-4-5-13-9/h1-3,6H,4-5H2,(H,11,12)

Standard InChI Key:  XONIOGWWRDGULF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
    5.5981   -2.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9689   -3.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7854   -3.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321   -2.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8563   -1.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0410   -1.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0482   -2.4299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4201   -3.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0506   -3.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6292   -4.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3569   -4.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2279   -3.2839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6680   -0.8896    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
  6 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2285878

   N-(3-chlorophenyl)-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: 196.64

Molecular Weight (Monoisotopic): 196.0403

AlogP: 1.95

#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: 6.85

CX LogP: 2.38

CX LogD: 2.28

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.75

Np Likeness Score: -1.16

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