2-Naphthalen-1-yl-3-(1-thia-3,4,9-tri aza-fluoren-2-yl)-thiazolidin-4-one

ID: ALA2295858

PubChem CID: 71577494

Max Phase: Preclinical

Molecular Formula: C22H14N4OS2

Molecular Weight: 414.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1CSC(c2cccc3ccccc23)N1c1nnc2c3ccccc3nc-2s1

Standard InChI:  InChI=1S/C22H14N4OS2/c27-18-12-28-21(15-10-5-7-13-6-1-2-8-14(13)15)26(18)22-25-24-19-16-9-3-4-11-17(16)23-20(19)29-22/h1-11,21H,12H2

Standard InChI Key:  KFXFJPGGVXPEHI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    9.8202   -5.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5283   -5.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9943   -4.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3956   -1.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7260   -2.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6930   -1.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0202   -1.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8291   -1.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3116   -1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9795   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1716   -0.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  3  9  2  0
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M  END

Alternative Forms

1. Parent:

   

   ALA2295858

   2-Naphthalen-1-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: 414.52

Molecular Weight (Monoisotopic): 414.0609

AlogP: 5.12

#Rotatable Bonds: 2

Polar Surface Area: 58.98

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.54

CX LogD: 4.54

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.40

Np Likeness Score: -1.21

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