2-Ethyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde

ID: ALA4534537

Cas Number: 80774-15-8

PubChem CID: 12783527

Max Phase: Preclinical

Molecular Formula: C13H11N3OS

Molecular Weight: 257.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1nn2c(C=O)c(-c3ccccc3)nc2s1

Standard InChI:  InChI=1S/C13H11N3OS/c1-2-11-15-16-10(8-17)12(14-13(16)18-11)9-6-4-3-5-7-9/h3-8H,2H2,1H3

Standard InChI Key:  VUYODOBEQJILQE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
    5.1855   -9.6447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1672   -8.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6964   -8.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9579   -8.5510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9670   -9.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7551   -9.6214    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2345   -8.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7402   -8.2886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8759   -8.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4520   -8.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6275   -8.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2261   -9.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509   -9.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4740   -9.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0597   -8.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4782   -9.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9018   -7.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4462   -6.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0
  4  2  1  0
  2  3  2  0
  3  1  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  3  9  1  0
  7 15  1  0
 15 16  1  0
  2 17  1  0
 17 18  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4534537

   2-Ethyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 257.32

Molecular Weight (Monoisotopic): 257.0623

AlogP: 2.83

#Rotatable Bonds: 3

Polar Surface Area: 47.26

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.36

CX LogP: 3.27

CX LogD: 3.27

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.68

Np Likeness Score: -1.91

References

1. Kryshchyshyn A, Kaminskyy D, Karpenko O, Gzella A, Grellier P, Lesyk R..  (2019)  Thiazolidinone/thiazole based hybrids - New class of antitrypanosomal agents.,  174  [PMID:31051403] [10.1016/j.ejmech.2019.04.052]

Source

Source(1):

• Scientific Literature