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

ID: ALA2297227

PubChem CID: 76309531

Max Phase: Preclinical

Molecular Formula: C17H11N5OS2

Molecular Weight: 365.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1CSC(c2ccccn2)N1c1nnc2c3ccccc3nc-2s1

Standard InChI:  InChI=1S/C17H11N5OS2/c23-13-9-24-16(12-7-3-4-8-18-12)22(13)17-21-20-14-10-5-1-2-6-11(10)19-15(14)25-17/h1-8,16H,9H2

Standard InChI Key:  MEEVDZZYSVIVSP-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2297227

   2-Pyridin-2-yl-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: 365.44

Molecular Weight (Monoisotopic): 365.0405

AlogP: 3.36

#Rotatable Bonds: 2

Polar Surface Area: 71.87

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.72

CX LogP: 2.57

CX LogD: 2.57

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.54

Np Likeness Score: -1.51

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