
 BAS 09528148

 29 29  0  0  0  0  0  0  0  0999 V2000
    0.5358    0.2468    0.5989 C   0  0  0  0  0
    1.9323    0.4366    0.1195 C   0  0  0  0  0
    2.4925    1.5954   -0.4027 C   0  0  0  0  0
    4.1072    1.2668   -0.8913 S   0  0  0  0  0
    3.9544   -0.3267   -0.3118 C   0  0  0  0  0
    2.7934   -0.6480    0.1876 N   0  0  0  0  0
    5.0780   -1.0846   -0.4417 N   0  0  0  0  0
    5.2942   -2.3381    0.0454 C   0  0  0  0  0
    6.3969   -2.8479   -0.1826 O   0  0  0  0  0
    4.2207   -3.0914    0.8306 C   0  0  0  0  0
    3.2116   -3.7364   -0.1166 C   0  0  0  0  0
    4.8575   -4.1632    1.7190 C   0  0  0  0  0
    1.8717    2.9039   -0.5424 C   0  0  0  0  0
    0.7638    3.1587   -0.0678 O   0  0  0  0  0
    2.6055    3.9854   -1.3009 C   0  0  0  0  0
    0.3487   -0.8046    0.8413 H   0  0  0  0  0
   -0.1796    0.5407   -0.1758 H   0  0  0  0  0
    0.3518    0.8414    1.4982 H   0  0  0  0  0
    5.8704   -0.6655   -0.9068 H   0  0  0  0  0
    3.7180   -2.3938    1.5070 H   0  0  0  0  0
    3.6808   -4.5296   -0.7096 H   0  0  0  0  0
    2.7881   -3.0192   -0.8251 H   0  0  0  0  0
    2.3850   -4.1812    0.4477 H   0  0  0  0  0
    5.3281   -4.9544    1.1252 H   0  0  0  0  0
    4.1042   -4.6265    2.3650 H   0  0  0  0  0
    5.6299   -3.7265    2.3618 H   0  0  0  0  0
    3.5580    4.2175   -0.8179 H   0  0  0  0  0
    1.9994    4.8972   -1.3053 H   0  0  0  0  0
    2.7611    3.6763   -2.3379 H   0  0  0  0  0
  1  2  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 13  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  7 19  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 10 20  1  0  0  0
 11 21  1  0  0  0
 11 22  1  0  0  0
 11 23  1  0  0  0
 12 24  1  0  0  0
 12 25  1  0  0  0
 12 26  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 27  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
M  END

>  <Chemical Name>
BAS 09528148

>  <PubChem CID>
734580

>  <Formula>
C10H14N2O2S

>  <Molecular Weight>
226.294000

>  <IUPAC Name>
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-methylpropanamide

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(SC(=N1)NC(=O)C(C)C)C(=O)C

>  <Isomeric SMILES>
CC1=C(SC(=N1)NC(=O)C(C)C)C(=O)C

>  <InChI Std. ID>
InChI=1S/C10H14N2O2S/c1-5(2)9(14)12-10-11-6(3)8(15-10)7(4)13/h5H,1-4H3,(H,11,12,14)

>  <InChI Key>
ANFXSJDPGZAMEP-UHFFFAOYSA-N

