7-(4-Methoxybenzylidene)-3-(4-chlorophenyl)-3,4-dihydro-2H-thiazolo[3,2-a][1,3,5]triazin-6(7H)-one

ID: ALA4555125

PubChem CID: 1311270

Max Phase: Preclinical

Molecular Formula: C19H16ClN3O2S

Molecular Weight: 385.88

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=c2/sc3n(c2=O)CN(c2ccc(Cl)cc2)CN=3)cc1

Standard InChI:  InChI=1S/C19H16ClN3O2S/c1-25-16-8-2-13(3-9-16)10-17-18(24)23-12-22(11-21-19(23)26-17)15-6-4-14(20)5-7-15/h2-10H,11-12H2,1H3/b17-10+

Standard InChI Key:  CEPZIRGVYPRXDU-LICLKQGHSA-N

Molfile:  

 
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   16.4502  -24.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1090  -23.6424    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.7719  -24.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5119  -24.9041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0539  -25.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8589  -25.3535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1190  -24.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5741  -23.9566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3995  -25.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1382  -26.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6786  -27.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4805  -27.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7390  -26.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1969  -25.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6729  -23.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0659  -24.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -24.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6827  -24.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8527  -25.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6348  -25.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2382  -25.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2897  -25.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0225  -27.7982    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.2464  -26.0592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4687  -25.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  4  5  1  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  4  9  2  0
  7 10  1  0
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  2 16  2  0
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 18 19  1  0
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 20 21  1  0
 21 22  2  0
 22 17  1  0
  1 23  2  0
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 20 25  1  0
 25 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4555125

   (7E)-3-(4-chlorophenyl)-7-[(4-methoxyphenyl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 385.88

Molecular Weight (Monoisotopic): 385.0652

AlogP: 2.46

#Rotatable Bonds: 3

Polar Surface Area: 46.83

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.14

CX LogP: 4.99

CX LogD: 4.99

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.70

Np Likeness Score: -1.52

References

1. Hassan GS, Georgey HH, Mohammed EZ, Omar FA..  (2019)  Anti-hepatitis-C virus activity and QSAR study of certain thiazolidinone and thiazolotriazine derivatives as potential NS5B polymerase inhibitors.,  184  [PMID:31604164] [10.1016/j.ejmech.2019.111747]

Source

Source(1):

• Scientific Literature