N-(4-nitrophenyl)-2-(p-tolyl)thiazole-4-carboxamide

ID: ALA5265816

Max Phase: Preclinical

Molecular Formula: C17H13N3O3S

Molecular Weight: 339.38

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2nc(C(=O)Nc3ccc([N+](=O)[O-])cc3)cs2)cc1

Standard InChI:  InChI=1S/C17H13N3O3S/c1-11-2-4-12(5-3-11)17-19-15(10-24-17)16(21)18-13-6-8-14(9-7-13)20(22)23/h2-10H,1H3,(H,18,21)

Standard InChI Key:  FFDADJDKWZQMEG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -2.3860    1.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3860    1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6726    0.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9655    1.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9655    1.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744    2.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2539    0.6350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4576    1.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1692    0.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808    1.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4969    0.4769    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1676   -0.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3470   -0.1625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5785   -0.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658   -1.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806   -2.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982   -2.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8092   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4002   -0.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090   -3.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4576    1.8675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0976    2.2780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8092    1.8671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0976    3.0996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  2  0
 10 11  1  0
 11 12  1  0
 13 12  2  0
  9 13  1  0
 14 12  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 14  2  0
 17 20  1  0
  8 21  2  0
 22  1  1  0
 22 23  2  0
 22 24  1  0
M  CHG  2  22   1  24  -1
M  END

Alternative Forms

1. Parent:

   

   ALA5265816

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 339.38

Molecular Weight (Monoisotopic): 339.0678

AlogP: 4.28

#Rotatable Bonds: 4

Polar Surface Area: 85.13

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.18

CX Basic pKa: ┄

CX LogP: 4.59

CX LogD: 4.59

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.57

Np Likeness Score: -2.16

References

1. Sharma PC, Bansal KK, Sharma A, Sharma D, Deep A..  (2020)  Thiazole-containing compounds as therapeutic targets for cancer therapy.,  188  [PMID:31926469] [10.1016/j.ejmech.2019.112016]

Source

Source(1):

• Scientific Literature