SID3715438

ID: ALA1604342

PubChem CID: 2999208

Max Phase: Preclinical

Molecular Formula: C11H9NO5S

Molecular Weight: 267.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1OCCC1N1C(=O)c2ccccc2S1(=O)=O

Standard InChI:  InChI=1S/C11H9NO5S/c13-10-7-3-1-2-4-9(7)18(15,16)12(10)8-5-6-17-11(8)14/h1-4,8H,5-6H2

Standard InChI Key:  CUAILGPKFMQVNC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.3506   -0.7736    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6362   -1.1861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6862   -1.5273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0957    1.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288    0.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1893    1.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657   -0.1062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1353   -0.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3506    0.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1353    0.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407   -0.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4442    0.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8497   -0.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8497    0.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4442   -0.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642   -0.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642    0.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288   -0.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  2  0
  1  7  1  0
  1  8  1  0
  4  9  2  0
  5 12  1  0
  5 18  1  0
  6 12  2  0
  7  9  1  0
  7 11  1  0
  8 10  1  0
  8 13  2  0
  9 10  1  0
 10 14  2  0
 11 12  1  0
 11 15  1  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
 16 17  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604342

   1,1-Dioxo-2-(2-oxooxolan-3-yl)-1,2-benzothiazol-3-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: 267.26

Molecular Weight (Monoisotopic): 267.0201

AlogP: 0.15

#Rotatable Bonds: 1

Polar Surface Area: 80.75

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.40

CX LogD: 0.40

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.68

Np Likeness Score: -0.62

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays