2-(isobutylsulfonyl)thiazol-4-yl methanesulfonate

ID: ALA2286262

PubChem CID: 13914037

Max Phase: Preclinical

Molecular Formula: C8H13NO5S3

Molecular Weight: 299.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CS(=O)(=O)c1nc(OS(C)(=O)=O)cs1

Standard InChI:  InChI=1S/C8H13NO5S3/c1-6(2)5-17(12,13)8-9-7(4-15-8)14-16(3,10)11/h4,6H,5H2,1-3H3

Standard InChI Key:  VMFPETLDGPXOHU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.1432  -19.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854  -18.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0681  -18.3515    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198  -19.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4851  -19.6057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516  -19.5308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5587  -19.1211    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2670  -19.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1425  -18.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9597  -18.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0175  -19.5318    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3101  -19.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6021  -19.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1093  -19.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014  -20.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995  -20.3183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186  -20.2358    0.0000 O   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
 11 16  2  0
 11 17  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2286262

   [2-(2-Methylpropylsulfonyl)-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: 299.40

Molecular Weight (Monoisotopic): 298.9956

AlogP: 0.91

#Rotatable Bonds: 5

Polar Surface Area: 90.40

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.25

CX LogD: 1.25

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.75

Np Likeness Score: -1.23

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