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

ID: ALA2252696

PubChem CID: 44128018

Max Phase: Preclinical

Molecular Formula: C12H10N4O2S

Molecular Weight: 274.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(-c2nnc(-c3snnc3C)o2)c1

Standard InChI:  InChI=1S/C12H10N4O2S/c1-7-10(19-16-13-7)12-15-14-11(18-12)8-4-3-5-9(6-8)17-2/h3-6H,1-2H3

Standard InChI Key:  HIAJVUTYBKYKHV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   28.4561  -18.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6725  -18.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0200  -18.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3463  -18.6742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5779  -19.4580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.3948  -19.4797    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   27.0396  -17.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1069  -18.9699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7806  -18.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5490  -17.7237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7321  -17.7019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5480  -18.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6954  -19.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4647  -19.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0874  -19.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9356  -18.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1663  -18.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5554  -17.9871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4041  -17.1841    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
 16 18  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2252696

   2-(3-Methoxyphenyl)-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: 274.31

Molecular Weight (Monoisotopic): 274.0524

AlogP: 2.57

#Rotatable Bonds: 3

Polar Surface Area: 73.93

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.56

CX LogD: 1.56

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.73

Np Likeness Score: -1.50

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