2-(4-methyl-1,2,3-thiadiazol-5-yl)-5-p-tolyl-1,3,4-oxadiazole

ID: ALA2252693

PubChem CID: 44128136

Max Phase: Preclinical

Molecular Formula: C12H10N4OS

Molecular Weight: 258.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2nnc(-c3snnc3C)o2)cc1

Standard InChI:  InChI=1S/C12H10N4OS/c1-7-3-5-9(6-4-7)11-14-15-12(17-11)10-8(2)13-16-18-10/h3-6H,1-2H3

Standard InChI Key:  ZWFIXZIUCLFROD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.0229  -18.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393  -18.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868  -17.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9131  -18.2533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447  -19.0370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9616  -19.0587    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064  -16.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6737  -18.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3474  -18.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1158  -17.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2989  -17.2810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1149  -18.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2622  -19.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0315  -19.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542  -18.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5024  -18.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7331  -17.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4247  -19.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  3  7  1  0
  1  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  1  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  9 12  1  0
 15 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2252693

   2-(4-Methylphenyl)-5-(4-methylthiadiazol-5-yl)-1,3,4-oxadiazole

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: 258.31

Molecular Weight (Monoisotopic): 258.0575

AlogP: 2.87

#Rotatable Bonds: 2

Polar Surface Area: 64.70

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.23

CX LogD: 2.23

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.71

Np Likeness Score: -1.58

References

1. Fan Z, Shi Z, Zhang H, Liu X, Bao L, Ma L, Zuo X, Zheng Q, Mi N..  (2009)  Synthesis and biological activity evaluation of 1,2,3-thiadiazole derivatives as potential elicitors with highly systemic acquired resistance.,  57  (10): [PMID:21314199] [10.1021/jf8031364]

Source

Source(1):

• Scientific Literature