
 CID 73950903

 47 49  0  0  0  0  0  0  0  0999 V2000
    1.9001    4.2080    1.1730 C   0  0  0  0  0
    2.5210    2.9895    0.4890 C   0  0  0  0  0
    3.4512    2.2684    1.3856 N   0  0  0  0  0
    3.0166    1.5268    2.4856 C   0  0  0  0  0
    1.6835    1.3567    2.9005 C   0  0  0  0  0
    1.4160    0.5781    4.0427 C   0  0  0  0  0
    2.4659   -0.0308    4.7594 C   0  0  0  0  0
    3.7920    0.1215    4.3343 C   0  0  0  0  0
    4.0302    0.8922    3.2044 C   0  0  0  0  0
    5.4429    1.2327    2.4522 S   0  0  0  0  0
    4.8262    2.1930    1.2346 C   0  0  0  0  0
    5.5627    2.8223    0.2808 C   0  0  0  0  0
    7.0378    2.6598    0.0887 C   0  0  0  0  0
    7.8183    3.4795   -0.6733 N   0  0  0  0  0
    9.1370    3.0621   -0.7435 C   0  0  0  0  0
    9.4272    1.8690   -0.0395 C   0  0  0  0  0
    7.9867    1.4299    0.6551 S   0  0  0  0  0
   10.7517    1.1488    0.0270 C   0  0  0  0  0
   11.8780    1.7535   -0.5786 C   0  0  0  0  0
   13.1270    1.1333   -0.5660 C   0  0  0  0  0
   13.2905   -0.1025    0.0450 C   0  0  0  0  0
   12.2068   -0.7294    0.6501 C   0  0  0  0  0
   10.9329   -0.1292    0.6566 C   0  0  0  0  0
    9.8166   -0.8902    1.3254 C   0  0  0  0  0
    7.3335    4.6827   -1.3499 C   0  0  0  0  0
   -1.4171   -3.7962    2.9567 I   0  0  0  0  0
    1.2070    4.7107    0.4654 H   0  0  0  0  0
    2.6977    4.9235    1.4606 H   0  0  0  0  0
    1.3264    3.9409    2.0804 H   0  0  0  0  0
    3.0152    3.3593   -0.4248 H   0  0  0  0  0
    1.7322    2.2887    0.1396 H   0  0  0  0  0
    0.8601    1.8022    2.3639 H   0  0  0  0  0
    0.3949    0.4439    4.3728 H   0  0  0  0  0
    2.2472   -0.6259    5.6365 H   0  0  0  0  0
    4.6063   -0.3497    4.8693 H   0  0  0  0  0
    5.0776    3.4934   -0.4082 H   0  0  0  0  0
    9.8666    3.6131   -1.3180 H   0  0  0  0  0
   11.8051    2.7119   -1.0666 H   0  0  0  0  0
   13.9739    1.6163   -1.0362 H   0  0  0  0  0
   14.2620   -0.5799    0.0487 H   0  0  0  0  0
   12.3611   -1.6950    1.1164 H   0  0  0  0  0
    9.0188   -1.1197    0.5887 H   0  0  0  0  0
    9.4152   -0.3089    2.1802 H   0  0  0  0  0
   10.1621   -1.8632    1.7358 H   0  0  0  0  0
    6.5435    4.4154   -2.0817 H   0  0  0  0  0
    8.1570    5.1929   -1.8953 H   0  0  0  0  0
    6.9218    5.3922   -0.6006 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3 11  1  0  0  0
  3  4  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 17  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 25  1  0  0  0
 15 16  2  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 20 21  2  0  0  0
 20 39  1  0  0  0
 21 22  1  0  0  0
 21 40  1  0  0  0
 22 23  2  0  0  0
 22 41  1  0  0  0
 23 24  1  0  0  0
 24 42  1  0  0  0
 24 43  1  0  0  0
 24 44  1  0  0  0
 25 45  1  0  0  0
 25 46  1  0  0  0
 25 47  1  0  0  0
M  CHG  2  14   1  26  -1
M  END

>  <Chemical Name>
CID 73950903

>  <PubChem CID>
73950903

>  <Formula>
C21H21IN2S2

>  <Molecular Weight>
492.437000

>  <IUPAC Name>
(2E)-3-ethyl-2-[[3-methyl-5-(2-methylphenyl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-benzothiazole;iodide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCN1C2=CC=CC=C2SC1=CC3=[N+](C=C(S3)C4=CC=CC=C4C)C.[I-]

>  <Isomeric SMILES>
CCN\1C2=CC=CC=C2S/C1=C/C3=[N+](C=C(S3)C4=CC=CC=C4C)C.[I-]

>  <InChI Std. ID>
InChI=1S/C21H21N2S2.HI/c1-4-23-17-11-7-8-12-18(17)24-21(23)13-20-22(3)14-19(25-20)16-10-6-5-9-15(16)2;/h5-14H,4H2,1-3H3;1H/q+1;/p-1

>  <InChI Key>
ITHSNRDRXYLHOW-UHFFFAOYSA-M

