
 3-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-thioxoimidazolidin-4-one

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.0672   -0.2930    0.3206 C   0  0  0  0  0
    2.5322    0.0021    0.1399 C   0  0  0  0  0
    3.4467   -1.0678    0.1540 C   0  0  0  0  0
    4.8245   -0.8339   -0.0175 C   0  0  0  0  0
    5.2636    0.4699   -0.2029 C   0  0  0  0  0
    4.3757    1.5569   -0.2248 C   0  0  0  0  0
    2.9991    1.3148   -0.0568 C   0  0  0  0  0
    2.0508    2.4854   -0.0760 C   0  0  0  0  0
    6.9682    0.4500   -0.3807 S   0  0  0  0  0
    7.0083   -1.2542   -0.2081 C   0  0  0  0  0
    5.8209   -1.7909   -0.0204 N   0  0  0  0  0
    8.1982   -1.9721   -0.2499 N   0  0  0  0  0
    8.1713   -3.3374   -0.0092 C   0  0  0  0  0
    7.2354   -4.0817    0.2574 O   0  0  0  0  0
    9.5892   -3.8689   -0.1163 C   0  0  0  0  0
   10.3172   -2.6776   -0.4198 N   0  0  0  0  0
    9.4926   -1.5656   -0.5080 C   0  0  0  0  0
   10.2135   -0.1193   -0.8948 S   0  0  0  0  0
    0.6604    0.2846    1.1566 H   0  0  0  0  0
    0.8948   -1.3517    0.5421 H   0  0  0  0  0
    0.5173   -0.0503   -0.5942 H   0  0  0  0  0
    3.1114   -2.0911    0.2982 H   0  0  0  0  0
    4.7529    2.5656   -0.3709 H   0  0  0  0  0
    1.2749    2.3370   -0.8336 H   0  0  0  0  0
    2.5695    3.4186   -0.3199 H   0  0  0  0  0
    1.5850    2.6101    0.9065 H   0  0  0  0  0
    9.9342   -4.2780    0.8349 H   0  0  0  0  0
    9.6862   -4.5793   -0.9391 H   0  0  0  0  0
   11.3163   -2.6224   -0.5858 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  4  5  2  0  0  0
  4 11  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  6  7  2  0  0  0
  6 23  1  0  0  0
  7  8  1  0  0  0
  8 24  1  0  0  0
  8 25  1  0  0  0
  8 26  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 27  1  0  0  0
 15 28  1  0  0  0
 16 17  1  0  0  0
 16 29  1  0  0  0
 17 18  2  0  0  0
M  END

>  <Chemical Name>
3-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-thioxoimidazolidin-4-one

>  <PubChem CID>
2179291

>  <Formula>
C12H11N3OS2

>  <Molecular Weight>
277.360000

>  <IUPAC Name>
3-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC2=C(C=C1C)SC(=N2)N3C(=O)CNC3=S

>  <Isomeric SMILES>
CC1=CC2=C(C=C1C)SC(=N2)N3C(=O)CNC3=S

>  <InChI Std. ID>
InChI=1S/C12H11N3OS2/c1-6-3-8-9(4-7(6)2)18-12(14-8)15-10(16)5-13-11(15)17/h3-4H,5H2,1-2H3,(H,13,17)

>  <InChI Key>
BFZZHFNBZUIYAN-UHFFFAOYSA-N

