Carbonic acid ethyl ester 1,1,3-trioxo-1,3-dihydro-1lambda*6*-benzo[d]isothiazol-2-yl ester

ID: ALA294687

Chembl Id: CHEMBL294687

PubChem CID: 10084538

Max Phase: Preclinical

Molecular Formula: C10H9NO6S

Molecular Weight: 271.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)ON1C(=O)c2ccccc2S1(=O)=O

Standard InChI:  InChI=1S/C10H9NO6S/c1-2-16-10(13)17-11-9(12)7-5-3-4-6-8(7)18(11,14)15/h3-6H,2H2,1H3

Standard InChI Key:  TXGQICNFVDYNJO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA294687

   Ethyl (1,1,3-trioxo-1,2-benzothiazol-2-yl) carbonate

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: 271.25

Molecular Weight (Monoisotopic): 271.0151

AlogP: 0.92

#Rotatable Bonds: 2

Polar Surface Area: 89.98

Molecular Species: ┄

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.56

CX LogD: 1.56

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.74

Np Likeness Score: -0.88

References

1. Nagasawa HT, DeMaster EG, Goon DJ, Kawle SP, Shirota FN..  (1995)  Carbethoxylating agents as inhibitors of aldehyde dehydrogenase.,  38  (11): [PMID:7783119] [10.1021/jm00011a006]

Source

Source(1):

• Scientific Literature