Methyl 4-(3,4-dimethoxyphenyl)-2-methylthiazole-5-carboxylate

ID: ALA2285709

PubChem CID: 76316575

Max Phase: Preclinical

Molecular Formula: C14H15NO4S

Molecular Weight: 293.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1sc(C)nc1-c1ccc(OC)c(OC)c1

Standard InChI:  InChI=1S/C14H15NO4S/c1-8-15-12(13(20-8)14(16)19-4)9-5-6-10(17-2)11(7-9)18-3/h5-7H,1-4H3

Standard InChI Key:  GRMTYYKDYIMDBW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.6483   -1.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6471   -2.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3552   -2.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648   -2.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0620   -1.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534   -1.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9395   -2.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1932   -2.6047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6459   -3.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0540   -3.9196    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8534   -3.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509   -0.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0574   -0.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7682   -1.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4774   -1.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603   -4.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2898   -5.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2377   -4.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8446   -4.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1717   -3.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  7  2  0
  2  7  1  0
  6 12  1  0
 12 13  1  0
  5 14  1  0
 14 15  1  0
 11 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
  9 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2285709

   Methyl 4-(3,4-dimethoxyphenyl)-2-methyl-1,3-thiazole-5-carboxylate

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: 293.34

Molecular Weight (Monoisotopic): 293.0722

AlogP: 2.92

#Rotatable Bonds: 4

Polar Surface Area: 57.65

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.45

CX LogP: 2.61

CX LogD: 2.61

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.81

Np Likeness Score: -1.09

References

1. Liu CL, Li L, Li ZM..  (2004)  Design, synthesis, and biological activity of novel 4-(3,4-dimethoxyphenyl)-2-methylthiazole-5-carboxylic acid derivatives.,  12  (11): [PMID:15142542] [10.1016/j.bmc.2004.03.050]

Source

Source(1):

• Scientific Literature