SID49668626

ID: ALA2145110

Cas Number: 65655-83-6

PubChem CID: 2839840

Max Phase: Preclinical

Molecular Formula: C16H15NO2S

Molecular Weight: 285.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C2SCC(=O)N2c2ccccc2)cc1

Standard InChI:  InChI=1S/C16H15NO2S/c1-19-14-9-7-12(8-10-14)16-17(15(18)11-20-16)13-5-3-2-4-6-13/h2-10,16H,11H2,1H3

Standard InChI Key:  NHKLTJRRDBPZND-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -2.1721    0.4825    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5831    2.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -0.8267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5065    1.6396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137    1.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8906    2.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7251    1.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0920    1.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1252    2.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4779    2.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5553    3.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2463    3.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276   -1.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0
  1  9  1  0
  2  6  2  0
  3 14  1  0
  3 20  1  0
  4  5  1  0
  4  6  1  0
  4  8  1  0
  5  7  1  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
  8 12  2  0
  8 13  1  0
 10 15  1  0
 11 16  2  0
 12 17  1  0
 13 18  2  0
 14 15  2  0
 14 16  1  0
 17 19  2  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2145110

   2-(4-Methoxyphenyl)-3-phenyl-1,3-thiazolidin-4-one

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: 285.37

Molecular Weight (Monoisotopic): 285.0823

AlogP: 3.47

#Rotatable Bonds: 3

Polar Surface Area: 29.54

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.02

CX LogD: 3.02

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.86

Np Likeness Score: -0.93

References

1. PubChem BioAssay data set, 

2. Subhedar DD, Shaikh MH, Arkile MA, Yeware A, Sarkar D, Shingate BB..  (2016)  Facile synthesis of 1,3-thiazolidin-4-ones as antitubercular agents.,  26  (7): [PMID:26927426] [10.1016/j.bmcl.2016.02.056]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays