2-Methyl-3-(1-thia-3,4,9-triaza-fluoren-2-yl)-thiazolidin-4-one

ID: ALA2297411

PubChem CID: 71577493

Max Phase: Preclinical

Molecular Formula: C13H10N4OS2

Molecular Weight: 302.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1SCC(=O)N1c1nnc2c3ccccc3nc-2s1

Standard InChI:  InChI=1S/C13H10N4OS2/c1-7-17(10(18)6-19-7)13-16-15-11-8-4-2-3-5-9(8)14-12(11)20-13/h2-5,7H,6H2,1H3

Standard InChI Key:  KDSMIMWLNHLBFU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 23  0  0  0  0  0  0  0  0999 V2000
    2.9427   -3.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9385   -4.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7145   -4.7184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5257   -3.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245   -4.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2326   -4.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308   -3.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7211   -3.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953   -4.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0065   -3.9825    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3446   -3.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8654   -2.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0559   -2.6559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1578   -3.1587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6986   -3.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4471   -3.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3667   -2.6302    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5684   -2.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5223   -4.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2400   -1.7072    0.0000 C   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
M  END

Alternative Forms

1. Parent:

   

   ALA2297411

   2-Methyl-3-([1,3,4]thiadiazino[6,5-b]indol-3-yl)-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: 302.38

Molecular Weight (Monoisotopic): 302.0296

AlogP: 2.62

#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: 1.84

CX LogD: 1.84

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.69

Np Likeness Score: -1.27

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