
 MLS001006960

 36 38  0  0  0  0  0  0  0  0999 V2000
    3.7847   -1.2284    2.0030 C   0  0  0  0  0
    2.7715   -0.4737    1.3478 O   0  0  0  0  0
    3.1848    0.6872    0.7547 C   0  0  0  0  0
    2.1886    1.6510    0.5888 C   0  0  0  0  0
    2.4673    2.8931   -0.0008 C   0  0  0  0  0
    3.7791    3.1803   -0.4428 C   0  0  0  0  0
    4.7592    2.1759   -0.3025 C   0  0  0  0  0
    4.4685    0.9420    0.2889 C   0  0  0  0  0
    4.1974    4.4529   -1.0699 C   0  0  0  0  0
    5.2361    4.5821   -1.8818 N   0  0  0  0  0
    5.4065    5.8792   -2.3320 N   0  0  0  0  0
    4.4784    6.6829   -1.8656 C   0  0  0  0  0
    3.4459    5.9629   -0.7279 S   0  0  0  0  0
    4.3937    8.0072   -2.2182 N   0  0  0  0  0
    3.3158    8.8393   -1.9979 C   0  0  0  0  0
    2.2642    8.5006   -1.4652 O   0  0  0  0  0
    3.4773   10.1985   -2.5125 C   0  0  0  0  0
    2.4663   11.1265   -2.6940 C   0  0  0  0  0
    2.9462   12.3739   -3.1851 C   0  0  0  0  0
    4.3115   12.3659   -3.3517 C   0  0  0  0  0
    5.0006   10.8545   -2.9427 S   0  0  0  0  0
    1.5028    3.8437   -0.2124 O   0  0  0  0  0
    0.2206    3.6534    0.3712 C   0  0  0  0  0
    3.2898   -2.0029    2.5970 H   0  0  0  0  0
    4.3665   -0.6029    2.6889 H   0  0  0  0  0
    4.4334   -1.7276    1.2772 H   0  0  0  0  0
    1.1905    1.3970    0.9319 H   0  0  0  0  0
    5.7728    2.3521   -0.6631 H   0  0  0  0  0
    5.2580    0.2005    0.3528 H   0  0  0  0  0
    5.1405    8.3324   -2.8138 H   0  0  0  0  0
    1.4253   10.9088   -2.4813 H   0  0  0  0  0
    2.3209   13.2329   -3.3951 H   0  0  0  0  0
    4.9395   13.1768   -3.6963 H   0  0  0  0  0
    0.2898    3.4962    1.4524 H   0  0  0  0  0
   -0.3088    2.8307   -0.1191 H   0  0  0  0  0
   -0.3582    4.5679    0.2070 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5  6  2  0  0  0
  5 22  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 28  1  0  0  0
  8 29  1  0  0  0
  9 13  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 14 15  1  0  0  0
 14 30  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 31  1  0  0  0
 19 20  2  0  0  0
 19 32  1  0  0  0
 20 21  1  0  0  0
 20 33  1  0  0  0
 22 23  1  0  0  0
 23 34  1  0  0  0
 23 35  1  0  0  0
 23 36  1  0  0  0
M  END

>  <Chemical Name>
MLS001006960

>  <PubChem CID>
1548617

>  <Formula>
C15H13N3O3S2

>  <Molecular Weight>
347.407000

>  <IUPAC Name>
N-[5-(2,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC(=C(C=C1)C2=NN=C(S2)NC(=O)C3=CC=CS3)OC

>  <Isomeric SMILES>
COC1=CC(=C(C=C1)C2=NN=C(S2)NC(=O)C3=CC=CS3)OC

>  <InChI Std. ID>
InChI=1S/C15H13N3O3S2/c1-20-9-5-6-10(11(8-9)21-2)14-17-18-15(23-14)16-13(19)12-4-3-7-22-12/h3-8H,1-2H3,(H,16,18,19)

>  <InChI Key>
ACXMNBTUUKDNKX-UHFFFAOYSA-N

