2-(2-(5-chloro-2-oxoindolin-3-ylidene)hydrazinecarbothioamido)-N-hydroxyacetamide

ID: ALA4515619

PubChem CID: 155540027

Max Phase: Preclinical

Molecular Formula: C11H10ClN5O3S

Molecular Weight: 327.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CNC(=S)N/N=C1\C(=O)Nc2ccc(Cl)cc21)NO

Standard InChI:  InChI=1S/C11H10ClN5O3S/c12-5-1-2-7-6(3-5)9(10(19)14-7)15-16-11(21)13-4-8(18)17-20/h1-3,20H,4H2,(H,17,18)(H2,13,16,21)(H,14,15,19)

Standard InChI Key:  CBDKEPZKMLGSBL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.9508   -4.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496   -5.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577   -5.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6559   -4.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645   -4.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3693   -5.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1493   -5.7437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6267   -5.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1416   -4.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439   -5.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5433   -3.7083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3605   -3.7011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7628   -2.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5800   -2.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3481   -2.2858    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9824   -2.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7996   -2.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2020   -1.5531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2143   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0191   -1.5459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2430   -4.2718    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  8 10  2  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 18 20  1  0
  1 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4515619

   ---

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: 327.75

Molecular Weight (Monoisotopic): 327.0193

AlogP: -0.03

#Rotatable Bonds: 3

Polar Surface Area: 114.85

Molecular Species: NEUTRAL

HBA: 5

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.72

CX Basic pKa: ┄

CX LogP: 0.43

CX LogD: 0.41

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.30

Np Likeness Score: -1.60

References

1. Varun, Sonam, Kakkar R..  (2019)  Isatin and its derivatives: a survey of recent syntheses, reactions, and applications.,  10  (3): [PMID:30996856] [10.1039/C8MD00585K]

Source

Source(1):

• Scientific Literature