5-(isobutylthio)-1,3,4-thiadiazol-2-yl methanesulfonate

ID: ALA2286256

PubChem CID: 76323721

Max Phase: Preclinical

Molecular Formula: C7H12N2O3S3

Molecular Weight: 268.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CSc1nnc(OS(C)(=O)=O)s1

Standard InChI:  InChI=1S/C7H12N2O3S3/c1-5(2)4-13-7-9-8-6(14-7)12-15(3,10)11/h5H,4H2,1-3H3

Standard InChI Key:  JXAMFLJUHBMQGT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
   25.1839  -10.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9260   -9.5775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1087   -9.5812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8604  -10.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5257  -10.8354    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.8922  -10.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5993  -10.3507    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   27.3076  -10.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1831   -9.6371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0003   -9.6371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0581  -10.7614    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.3507  -10.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6427  -10.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9353  -10.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6421  -11.5775    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  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:

   

   ALA2286256

   5-(ISOBUTYLTHIO)-1,3,4-THIADIAZOL-2-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: 268.38

Molecular Weight (Monoisotopic): 268.0010

AlogP: 1.62

#Rotatable Bonds: 5

Polar Surface Area: 69.15

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.99

CX LogD: 1.99

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.60

Np Likeness Score: -1.94

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