2-(isobutylthio)thiazol-4-yl methanesulfonate

ID: ALA2286252

PubChem CID: 13914036

Max Phase: Preclinical

Molecular Formula: C8H13NO3S3

Molecular Weight: 267.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CSc1nc(OS(C)(=O)=O)cs1

Standard InChI:  InChI=1S/C8H13NO3S3/c1-6(2)4-13-8-9-7(5-14-8)12-15(3,10)11/h5-6H,4H2,1-3H3

Standard InChI Key:  VUKQRTDWIZJXSS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
   30.5988   -6.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3409   -5.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5237   -5.2806    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.2753   -6.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9407   -6.5348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.3071   -6.4598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0142   -6.0501    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   32.7225   -6.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5981   -5.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4153   -5.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4730   -6.4609    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   27.7657   -6.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0576   -6.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3502   -6.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0570   -7.2769    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  1  0
  4  5  2  0
  5  1  1  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  7 10  2  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2286252

   [2-(2-Methylpropylsulfanyl)-1,3-thiazol-4-yl] methanesulfonate

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: 267.40

Molecular Weight (Monoisotopic): 267.0058

AlogP: 2.23

#Rotatable Bonds: 5

Polar Surface Area: 56.26

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.78

CX LogD: 2.78

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.60

Np Likeness Score: -1.56

References

1. KATO S, KOBAYASHI M, MASUI A, ISHIDA S.  (1991)  Insecticidal and Antiacetyicholinesterase Activities of Isobutylthioaryl Methanesulfonates,  16  (1): [10.1584/jpestics.16.9]

Source

Source(1):

• Scientific Literature