
 SMR000155256

 44 46  0  0  0  0  0  0  0  0999 V2000
    7.7407    0.0845    1.4140 C   0  0  0  0  0
    7.9524    0.8552    0.1276 C   0  0  0  0  0
    7.1262    2.0261    0.1278 O   0  0  0  0  0
    5.9716    1.9460   -0.5616 C   0  0  0  0  0
    5.4726    0.9463   -1.0574 O   0  0  0  0  0
    5.2842    3.3090   -0.6365 C   0  0  0  0  0
    4.0083    3.4735   -0.4110 N   0  0  0  0  0
    3.2578    2.3790   -0.1013 N   0  0  0  0  0
    1.8588    2.5487   -0.0118 C   0  0  0  0  0
    1.0454    1.4308    0.2225 C   0  0  0  0  0
   -0.3361    1.5718    0.3948 C   0  0  0  0  0
   -0.9139    2.8378    0.3494 C   0  0  0  0  0
   -0.1224    3.9629    0.1443 C   0  0  0  0  0
    1.2578    3.8161   -0.0195 C   0  0  0  0  0
   -2.6113    3.0145    0.5643 Cl  0  0  0  0  0
    6.0507    4.5026   -0.9867 C   0  0  0  0  0
    5.5502    5.7899   -1.0515 C   0  0  0  0  0
    6.8042    6.8964   -1.4220 S   0  0  0  0  0
    7.9367    5.5948   -1.4923 C   0  0  0  0  0
    7.3991    4.4147   -1.2896 N   0  0  0  0  0
    9.2485    5.8523   -1.7018 N   0  0  0  0  0
   10.2969    4.9166   -1.7947 C   0  0  0  0  0
   10.1010    3.5689   -2.1274 C   0  0  0  0  0
   11.1644    2.6620   -2.1495 C   0  0  0  0  0
   12.4481    3.0876   -1.8281 C   0  0  0  0  0
   12.6673    4.4199   -1.4897 C   0  0  0  0  0
   11.6003    5.3248   -1.4732 C   0  0  0  0  0
    8.3636   -0.8141    1.4353 H   0  0  0  0  0
    6.6919   -0.2073    1.5253 H   0  0  0  0  0
    7.9937    0.7078    2.2780 H   0  0  0  0  0
    7.7658    0.2231   -0.7483 H   0  0  0  0  0
    8.9925    1.1919    0.0643 H   0  0  0  0  0
    3.5309    1.4619   -0.4756 H   0  0  0  0  0
    1.4840    0.4378    0.2819 H   0  0  0  0  0
   -0.9495    0.6930    0.5726 H   0  0  0  0  0
   -0.5634    4.9550    0.1188 H   0  0  0  0  0
    1.8663    4.7055   -0.1615 H   0  0  0  0  0
    4.5358    6.1232   -0.8803 H   0  0  0  0  0
    9.5410    6.8203   -1.6905 H   0  0  0  0  0
    9.1143    3.2015   -2.3942 H   0  0  0  0  0
   10.9813    1.6248   -2.4171 H   0  0  0  0  0
   13.2743    2.3821   -1.8394 H   0  0  0  0  0
   13.6674    4.7557   -1.2299 H   0  0  0  0  0
   11.7980    6.3541   -1.1848 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 16  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 11 12  2  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 36  1  0  0  0
 14 37  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 21 22  1  0  0  0
 21 39  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 40  1  0  0  0
 24 25  2  0  0  0
 24 41  1  0  0  0
 25 26  1  0  0  0
 25 42  1  0  0  0
 26 27  2  0  0  0
 26 43  1  0  0  0
 27 44  1  0  0  0
M  END

>  <Chemical Name>
SMR000155256

>  <PubChem CID>
6270682

>  <Formula>
C19H17ClN4O2S

>  <Molecular Weight>
400.881000

>  <IUPAC Name>
ethyl (2Z)-2-(2-anilino-1,3-thiazol-4-yl)-2-[(4-chlorophenyl)hydrazinylidene]acetate

>  <XlogP>
6.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCOC(=O)C(=NNC1=CC=C(C=C1)Cl)C2=CSC(=N2)NC3=CC=CC=C3

>  <Isomeric SMILES>
CCOC(=O)/C(=N\NC1=CC=C(C=C1)Cl)/C2=CSC(=N2)NC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C19H17ClN4O2S/c1-2-26-18(25)17(24-23-15-10-8-13(20)9-11-15)16-12-27-19(22-16)21-14-6-4-3-5-7-14/h3-12,23H,2H2,1H3,(H,21,22)/b24-17-

>  <InChI Key>
AAMBFOICAXXPQH-ULJHMMPZSA-N

