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

ID: ALA2297410

PubChem CID: 76334929

Max Phase: Preclinical

Molecular Formula: C17H10ClN5OS2

Molecular Weight: 399.89

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1CSC(c2ccccn2)N1c1nnc2c3cc(Cl)ccc3nc-2s1

Standard InChI:  InChI=1S/C17H10ClN5OS2/c18-9-4-5-11-10(7-9)14-15(20-11)26-17(22-21-14)23-13(24)8-25-16(23)12-3-1-2-6-19-12/h1-7,16H,8H2

Standard InChI Key:  BGXJBFIMRZPJSZ-UHFFFAOYSA-N

Molfile:  

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   19.6208  -11.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2068  -11.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.0268   -9.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5476   -9.2516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   23.2046  -11.2471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9223   -8.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5001   -9.9179    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   23.4072   -7.7293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0795   -6.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2665   -6.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7822   -7.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1125   -8.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0
  9 10  1  0
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  4 21  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA2297410

   3-(8-Chloro-[1,3,4]thiadiazino[6,5-b]indol-3-yl)-2-pyridin-2-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: 399.89

Molecular Weight (Monoisotopic): 399.0015

AlogP: 4.02

#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: 3.17

CX LogD: 3.17

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.51

Np Likeness Score: -1.75

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