
 (6E)-5-imino-2-isobutyl-6-[(4-oxo-4H-chromen-3-yl)methylene]-5,6-dihydro-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

 43 46  0  0  0  0  0  0  0  0999 V2000
    2.6774    0.9919   -1.8239 C   0  0  0  0  0
    2.4021    0.9581   -0.3195 C   0  0  0  0  0
    2.5719   -0.4655    0.2173 C   0  0  0  0  0
    3.2364    1.9953    0.4585 C   0  0  0  0  0
    4.7177    1.8127    0.2910 C   0  0  0  0  0
    5.3760    0.8358    0.8311 N   0  0  0  0  0
    6.6759    0.8675    0.3667 N   0  0  0  0  0
    7.5846   -0.1482    0.6118 C   0  0  0  0  0
    7.4424   -1.0305    1.5588 N   0  0  0  0  0
    8.7847   -0.1016   -0.2868 C   0  0  0  0  0
    9.4285   -1.1810   -0.7699 C   0  0  0  0  0
    9.0106   -2.5599   -0.6152 C   0  0  0  0  0
    9.7862   -3.4885   -0.0414 C   0  0  0  0  0
    9.4713   -4.8128    0.1475 O   0  0  0  0  0
    8.2416   -5.2457   -0.2824 C   0  0  0  0  0
    7.9293   -6.5883   -0.0675 C   0  0  0  0  0
    6.6972   -7.0921   -0.4904 C   0  0  0  0  0
    5.7781   -6.2549   -1.1261 C   0  0  0  0  0
    6.0886   -4.9108   -1.3406 C   0  0  0  0  0
    7.3237   -4.4104   -0.9161 C   0  0  0  0  0
    7.6825   -2.9990   -1.1402 C   0  0  0  0  0
    6.9402   -2.2304   -1.7424 O   0  0  0  0  0
    9.1511    1.2348   -0.8742 C   0  0  0  0  0
   10.3077    1.4672   -1.2045 O   0  0  0  0  0
    8.1205    2.1316   -1.0758 N   0  0  0  0  0
    6.9973    1.8973   -0.4876 C   0  0  0  0  0
    5.6098    2.9329   -0.7266 S   0  0  0  0  0
    2.5353    2.0010   -2.2240 H   0  0  0  0  0
    1.9923    0.3226   -2.3554 H   0  0  0  0  0
    3.6972    0.6690   -2.0581 H   0  0  0  0  0
    1.3483    1.2299   -0.1740 H   0  0  0  0  0
    3.5686   -0.8673    0.0103 H   0  0  0  0  0
    1.8483   -1.1401   -0.2532 H   0  0  0  0  0
    2.4042   -0.4992    1.2987 H   0  0  0  0  0
    3.0076    1.9222    1.5288 H   0  0  0  0  0
    2.9495    3.0049    0.1418 H   0  0  0  0  0
    8.2440   -1.6603    1.6198 H   0  0  0  0  0
   10.2579   -1.0428   -1.4647 H   0  0  0  0  0
   10.7736   -3.2882    0.3565 H   0  0  0  0  0
    8.6423   -7.2432    0.4266 H   0  0  0  0  0
    6.4530   -8.1390   -0.3242 H   0  0  0  0  0
    4.8193   -6.6497   -1.4546 H   0  0  0  0  0
    5.3714   -4.2594   -1.8351 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  4  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5 27  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 26  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
  9 37  1  0  0  0
 10 23  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 12 13  2  0  0  0
 12 21  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 17 18  2  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 19 20  2  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
M  END

>  <Chemical Name>
(6E)-5-imino-2-isobutyl-6-[(4-oxo-4H-chromen-3-yl)methylene]-5,6-dihydro-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

>  <PubChem CID>
16193840

>  <Formula>
C19H16N4O3S

>  <Molecular Weight>
380.422000

>  <IUPAC Name>
(6E)-5-imino-2-(2-methylpropyl)-6-[(4-oxochromen-3-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)CC1=NN2C(=N)C(=CC3=COC4=CC=CC=C4C3=O)C(=O)N=C2S1

>  <Isomeric SMILES>
CC(C)CC1=NN2C(=N)/C(=C\C3=COC4=CC=CC=C4C3=O)/C(=O)N=C2S1

>  <InChI Std. ID>
InChI=1S/C19H16N4O3S/c1-10(2)7-15-22-23-17(20)13(18(25)21-19(23)27-15)8-11-9-26-14-6-4-3-5-12(14)16(11)24/h3-6,8-10,20H,7H2,1-2H3/b13-8+,20-17?

>  <InChI Key>
DCGYCKQJUCASPU-NYQGWRSHSA-N

