3-(6-Chloro-1-thia-3,4,9-triaza-fluoren-2-yl)-2-methylthiazolidin-4-one

ID: ALA2297228

PubChem CID: 76334902

Max Phase: Preclinical

Molecular Formula: C13H9ClN4OS2

Molecular Weight: 336.83

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1SCC(=O)N1c1nnc2c3cc(Cl)ccc3nc-2s1

Standard InChI:  InChI=1S/C13H9ClN4OS2/c1-6-18(10(19)5-20-6)13-17-16-11-8-4-7(14)2-3-9(8)15-12(11)21-13/h2-4,6H,5H2,1H3

Standard InChI Key:  APBFXXJRGYQTDK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 24  0  0  0  0  0  0  0  0999 V2000
    2.9509  -10.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9468  -10.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7227  -11.2518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5339  -10.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5328  -11.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408  -11.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390   -9.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7294   -9.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2036  -10.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0148  -10.5159    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3528   -9.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8736   -9.1071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0641   -9.1893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1661   -9.6921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7068  -10.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4554   -9.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3749   -9.1636    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5766   -8.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5306  -11.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2483   -8.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8261   -9.7734    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  9  2  0
  8  1  1  0
  4  5  2  0
  5  6  1  0
  6  2  2  0
  1  7  2  0
  7  4  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  8  2  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 15 19  2  0
 18 20  1  0
  4 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2297228

   3-(8-Chloro-[1,3,4]thiadiazino[6,5-b]indol-3-yl)-2-methyl-1,3-thiazolidin-4-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: 336.83

Molecular Weight (Monoisotopic): 335.9906

AlogP: 3.27

#Rotatable Bonds: 1

Polar Surface Area: 58.98

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.44

CX LogD: 2.44

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.68

Np Likeness Score: -1.53

References

1. Agrawal OP, Sonar PK, Saraf SK.  (2013)  4-Thiazolidinone and 1-thia-3,4,9-triaza fluorene conjugates: synthesis, characterization and antimicrobial screening,  22  (4): [10.1007/s00044-012-0200-1]

Source

Source(1):

• Scientific Literature