5-chloro-2-(4-nitrophenyl)isothiazol-3(2H)-one

ID: ALA4590729

Cas Number: 748777-47-1

PubChem CID: 11184436

Product Number: C345733, Order Now?

Max Phase: Preclinical

Molecular Formula: C9H5ClN2O3S

Molecular Weight: 256.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1cc(Cl)sn1-c1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C9H5ClN2O3S/c10-8-5-9(13)11(16-8)6-1-3-7(4-2-6)12(14)15/h1-5H

Standard InChI Key:  RBOAUBASDMUWJM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   10.1447   -6.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9601   -6.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3670   -5.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9596   -4.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1411   -4.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7379   -5.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9220   -5.5152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4397   -4.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6633   -5.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6657   -5.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4437   -6.1777    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6899   -4.0776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0061   -6.4100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1884   -5.5114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5972   -4.8038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5968   -6.2192    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  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
  6  7  1  0
  8 12  2  0
 10 13  1  0
 14 15  2  0
 14 16  1  0
  3 14  1  0
M  CHG  2  14   1  16  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4590729

   5-Chloro-2-(4-nitrophenyl)-3(2H)-isothiazolone

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 256.67

Molecular Weight (Monoisotopic): 255.9709

AlogP: 2.46

#Rotatable Bonds: 2

Polar Surface Area: 65.14

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.95

CX LogD: 2.95

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.61

Np Likeness Score: -1.54

References

1. Huang M, Huang J, Zheng Y, Sun Q..  (2019)  Histone acetyltransferase inhibitors: An overview in synthesis, structure-activity relationship and molecular mechanism.,  178  [PMID:31195169] [10.1016/j.ejmech.2019.05.078]

Source

Source(1):

• Scientific Literature