
 MLS000536105

 40 42  0  0  0  0  0  0  0  0999 V2000
    1.3749    3.9062    3.9478 C   0  0  0  0  0
    2.4849    3.6746    3.0941 O   0  0  0  0  0
    2.6387    2.4266    2.5541 C   0  0  0  0  0
    1.8574    1.2866    2.7550 C   0  0  0  0  0
    2.1999    0.0840    2.1308 C   0  0  0  0  0
    3.3175    0.0125    1.2931 C   0  0  0  0  0
    4.0895    1.1471    1.0378 C   0  0  0  0  0
    3.7469    2.3390    1.6968 C   0  0  0  0  0
    5.2939    1.1559    0.1879 C   0  0  0  0  0
    5.5989    0.4431   -0.9063 C   0  0  0  0  0
    6.9129    0.6458   -1.5888 C   0  0  0  0  0
    7.6661    1.5809   -1.3508 O   0  0  0  0  0
    7.0761   -0.3694   -2.5243 N   0  0  0  0  0
    6.0179   -1.2110   -2.7793 C   0  0  0  0  0
    5.9494   -2.4389   -3.9062 S   0  0  0  0  0
    4.6850   -0.7717   -1.7195 S   0  0  0  0  0
    8.3011   -0.4760   -3.2239 N   0  0  0  0  0
    9.3692   -0.9541   -2.4106 C   0  0  0  0  0
   10.6529   -1.0739   -2.9631 C   0  0  0  0  0
   11.7298   -1.3859   -2.1319 C   0  0  0  0  0
   11.5167   -1.5743   -0.7643 C   0  0  0  0  0
   10.2130   -1.4843   -0.3039 C   0  0  0  0  0
    9.1500   -1.1969   -1.0914 N   0  0  0  0  0
   12.6259   -1.8445    0.2038 C   0  0  0  0  0
   12.7107   -0.8965    1.1760 F   0  0  0  0  0
   12.4723   -3.0318    0.8507 F   0  0  0  0  0
   13.8541   -1.8921   -0.3810 F   0  0  0  0  0
   10.9485   -0.8255   -4.6453 Cl  0  0  0  0  0
    0.7554    1.3041    3.5628 O   0  0  0  0  0
    1.4151    4.9542    4.2618 H   0  0  0  0  0
    1.4342    3.2960    4.8545 H   0  0  0  0  0
    0.4289    3.7647    3.4157 H   0  0  0  0  0
    1.6150   -0.8173    2.2911 H   0  0  0  0  0
    3.5686   -0.9518    0.8627 H   0  0  0  0  0
    4.3480    3.2353    1.5481 H   0  0  0  0  0
    6.0392    1.8809    0.5245 H   0  0  0  0  0
    8.2295   -1.0475   -4.0668 H   0  0  0  0  0
   12.7348   -1.4552   -2.5458 H   0  0  0  0  0
    9.9719   -1.6268    0.7482 H   0  0  0  0  0
    0.3219    0.4361    3.5302 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  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 29  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 35  1  0  0  0
  9 10  2  0  0  0
  9 36  1  0  0  0
 10 16  1  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 28  1  0  0  0
 20 21  2  0  0  0
 20 38  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
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 24 26  1  0  0  0
 24 25  1  0  0  0
 29 40  1  0  0  0
M  END

>  <Chemical Name>
MLS000536105

>  <PubChem CID>
2321190

>  <Formula>
C17H11ClF3N3O3S2

>  <Molecular Weight>
461.858000

>  <IUPAC Name>
(5Z)-3-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
COC1=C(C=CC(=C1)C=C2C(=O)N(C(=S)S2)NC3=C(C=C(C=N3)C(F)(F)F)Cl)O

>  <Isomeric SMILES>
COC1=C(C=CC(=C1)/C=C\2/C(=O)N(C(=S)S2)NC3=C(C=C(C=N3)C(F)(F)F)Cl)O

>  <InChI Std. ID>
InChI=1S/C17H11ClF3N3O3S2/c1-27-12-4-8(2-3-11(12)25)5-13-15(26)24(16(28)29-13)23-14-10(18)6-9(7-22-14)17(19,20)21/h2-7,25H,1H3,(H,22,23)/b13-5-

>  <InChI Key>
DYMWDFDNPDHJPE-ACAGNQJTSA-N

