5,5-dimethyl-2-(2-methyl-3,4-dihydroquinolin-1(2H)-yl)thiazol-4(5H)-one

ID: ALA2287210

PubChem CID: 76309214

Max Phase: Preclinical

Molecular Formula: C15H18N2OS

Molecular Weight: 274.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1CCc2ccccc2N1C1=NC(=O)C(C)(C)S1

Standard InChI:  InChI=1S/C15H18N2OS/c1-10-8-9-11-6-4-5-7-12(11)17(10)14-16-13(18)15(2,3)19-14/h4-7,10H,8-9H2,1-3H3

Standard InChI Key:  AYIXOXPSSOLQGG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    9.6062  -13.5669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3132  -13.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0608  -13.4891    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6067  -12.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1969  -12.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979  -12.3451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5281  -11.4268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1836  -12.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1836  -13.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1919  -14.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9001  -14.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6112  -14.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1948  -13.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8983  -13.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9020  -12.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2029  -11.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4987  -12.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4985  -13.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3196  -14.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  2  0
  5  7  2  0
  4  8  1  0
  4  9  1  0
  1 14  1  0
  1 12  1  0
 13 10  1  0
 10 11  1  0
 11 12  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 12 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2287210

   5,5-dimethyl-2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-1,3-thiazol-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: 274.39

Molecular Weight (Monoisotopic): 274.1140

AlogP: 3.24

#Rotatable Bonds: ┄

Polar Surface Area: 32.67

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.60

CX LogD: 3.60

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.73

Np Likeness Score: -0.36

References

1. SUZUKI M, MORITA K, YUKIOKA H, MIKI N, MIZUTANI A.  (2003)  Synthesis and Herbicidal Activity of 4-Thiazolone Derivatives and Their Effect on Plant Secretory Pathway,  28  (1): [10.1584/jpestics.28.37]

Source

Source(1):

• Scientific Literature