(4-benzylidene-2-methyloxazol-5(4H)-ylidene)-2-phenylhydrazone

ID: ALA2296987

PubChem CID: 71730712

Max Phase: Preclinical

Molecular Formula: C17H15N3O

Molecular Weight: 277.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=NC(=C/c2ccccc2)/C(=N/Nc2ccccc2)O1

Standard InChI:  InChI=1S/C17H15N3O/c1-13-18-16(12-14-8-4-2-5-9-14)17(21-13)20-19-15-10-6-3-7-11-15/h2-12,19H,1H3/b16-12+,20-17-

Standard InChI Key:  LATCUHBVXITJBP-DKUVWEONSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.7944   -2.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7932   -2.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5081   -3.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245   -2.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2216   -2.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063   -1.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9346   -1.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506   -2.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7390   -2.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -3.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9565   -2.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4021   -1.7854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278   -3.4979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020   -4.3042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0874   -4.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2587   -5.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0432   -5.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6555   -5.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4779   -4.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6934   -4.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7767   -2.3068    0.0000 C   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
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
  9 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 11 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2296987

   N-[(Z)-[(4E)-4-benzylidene-2-methyl-1,3-oxazol-5-ylidene]amino]aniline

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: 277.33

Molecular Weight (Monoisotopic): 277.1215

AlogP: 3.90

#Rotatable Bonds: 3

Polar Surface Area: 45.98

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.66

CX Basic pKa: 1.74

CX LogP: 4.07

CX LogD: 4.07

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.86

Np Likeness Score: -0.74

References

1. Rudrapal M, Satyanandam RS, Swaroopini TS, Lakshmi TN, Jaha SK, Zaheera S.  (2013)  Synthesis and antibacterial activity of some new hydrazones,  22  (6): [10.1007/s00044-012-0278-5]

Source

Source(1):

• Scientific Literature