2-(4-chlorophenyl)-4,5,6,7-tetrahydrobenzo[d]isothiazol-3(2H)-one

ID: ALA2272864

PubChem CID: 76319843

Max Phase: Preclinical

Molecular Formula: C13H12ClNOS

Molecular Weight: 265.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1c2c(sn1-c1ccc(Cl)cc1)CCCC2

Standard InChI:  InChI=1S/C13H12ClNOS/c14-9-5-7-10(8-6-9)15-13(16)11-3-1-2-4-12(11)17-15/h5-8H,1-4H2

Standard InChI Key:  MDOPSAMIEFAJKK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
    0.8089   -2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8089   -2.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5142   -3.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5142   -1.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2195   -2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2195   -2.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9976   -3.1760    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4786   -2.5140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9977   -1.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2502   -1.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2948   -2.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7028   -3.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5192   -3.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9287   -2.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5157   -1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006   -1.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7459   -2.5143    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  9 10  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  8 11  1  0
 14 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2272864

   2-(4-Chlorophenyl)-4,5,6,7-tetrahydro-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: 265.76

Molecular Weight (Monoisotopic): 265.0328

AlogP: 3.43

#Rotatable Bonds: 1

Polar Surface Area: 22.00

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.67

CX LogD: 3.67

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.77

Np Likeness Score: -1.27

References

1. MIYAMOTO Y, IKEDA Y, WAKABAYASHI K.  (2003)  Synthesis and Phytotoxic Activities of N-Substituted Phenyl Isothiazolone Derivatives,  28  (3): [10.1584/jpestics.28.293]

Source

Source(1):

• Scientific Literature