S-Methyl 2-(4-butylphenyl)-4-methylthiazole-5-carbothioate

ID: ALA1798025

PubChem CID: 56669953

Max Phase: Preclinical

Molecular Formula: C16H19NOS2

Molecular Weight: 305.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCc1ccc(-c2nc(C)c(C(=O)SC)s2)cc1

Standard InChI:  InChI=1S/C16H19NOS2/c1-4-5-6-12-7-9-13(10-8-12)15-17-11(2)14(20-15)16(18)19-3/h7-10H,4-6H2,1-3H3

Standard InChI Key:  CJIHTKMJDYCASD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -0.6740  -21.2287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9299  -20.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586  -20.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111  -21.2348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3339  -21.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458  -19.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3339  -22.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4441  -19.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3761  -19.8634    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7828  -19.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106  -20.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0441  -22.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0427  -23.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6173  -22.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6107  -23.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159  -24.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159  -25.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0254  -25.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7413  -25.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4562  -25.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0
  2  3  2  0
  1  2  1  0
  3  4  1  0
  5  1  1  0
  3  6  1  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  8 10  2  0
  9 11  1  0
  7 12  2  0
 12 13  1  0
 13 16  2  0
 15 14  2  0
 14  7  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1798025

   S-methyl 2-(4-butylphenyl)-4-methyl-1,3-thiazole-5-carbothioate

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: 305.47

Molecular Weight (Monoisotopic): 305.0908

AlogP: 4.96

#Rotatable Bonds: 5

Polar Surface Area: 29.96

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.81

CX LogP: 5.53

CX LogD: 5.53

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.78

Np Likeness Score: -1.26

References

1. Mayhoub AS, Khaliq M, Botting C, Li Z, Kuhn RJ, Cushman M..  (2011)  An investigation of phenylthiazole antiflaviviral agents.,  19  (12): [PMID:21612931] [10.1016/j.bmc.2011.04.041]

Source

Source(1):

• Scientific Literature