
 MLS000683121

 39 41  0  0  0  0  0  0  0  0999 V2000
    3.1424    7.4058    3.5505 C   0  0  0  0  0
    4.2564    6.4172    3.8379 C   0  0  0  0  0
    4.2111    5.3269    2.9048 O   0  0  0  0  0
    4.8858    5.5194    1.7345 C   0  0  0  0  0
    5.4540    6.5581    1.4221 O   0  0  0  0  0
    4.8099    4.2877    0.8632 C   0  0  0  0  0
    6.1571    3.7815    0.4569 C   0  0  0  0  0
    7.2516    4.5065    0.0153 C   0  0  0  0  0
    8.5734    3.4551   -0.2963 S   0  0  0  0  0
    7.5861    2.1282    0.1155 C   0  0  0  0  0
    6.3642    2.4092    0.4831 N   0  0  0  0  0
    8.2032    0.9123    0.0320 N   0  0  0  0  0
    7.5192   -0.2607    0.2353 C   0  0  0  0  0
    6.3129   -0.3920    0.4057 O   0  0  0  0  0
    8.4200   -1.4635    0.2191 C   0  0  0  0  0
    7.8293   -2.6658    0.1639 C   0  0  0  0  0
    8.6616   -3.8745    0.1983 C   0  0  0  0  0
    8.1690   -4.9880    0.0832 O   0  0  0  0  0
   10.1027   -3.6688    0.3994 C   0  0  0  0  0
   10.9590   -4.7598    0.5724 C   0  0  0  0  0
   12.3192   -4.5384    0.7852 C   0  0  0  0  0
   12.8179   -3.2341    0.8151 C   0  0  0  0  0
   11.9583   -2.1465    0.6359 C   0  0  0  0  0
   10.5957   -2.3652    0.4338 C   0  0  0  0  0
    9.7918   -1.2604    0.2868 O   0  0  0  0  0
    3.1514    8.2213    4.2794 H   0  0  0  0  0
    2.1680    6.9083    3.5898 H   0  0  0  0  0
    3.2424    7.8323    2.5476 H   0  0  0  0  0
    4.1210    5.9897    4.8370 H   0  0  0  0  0
    5.2376    6.9060    3.8295 H   0  0  0  0  0
    4.2102    4.5307   -0.0204 H   0  0  0  0  0
    4.2748    3.4970    1.4036 H   0  0  0  0  0
    7.3449    5.5765   -0.1142 H   0  0  0  0  0
    9.1873    0.9048   -0.1886 H   0  0  0  0  0
    6.7564   -2.8079    0.1066 H   0  0  0  0  0
   10.5673   -5.7749    0.5519 H   0  0  0  0  0
   12.9893   -5.3829    0.9312 H   0  0  0  0  0
   13.8795   -3.0663    0.9837 H   0  0  0  0  0
   12.3557   -1.1355    0.6658 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 15 25  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 36  1  0  0  0
 21 22  2  0  0  0
 21 37  1  0  0  0
 22 23  1  0  0  0
 22 38  1  0  0  0
 23 24  2  0  0  0
 23 39  1  0  0  0
 24 25  1  0  0  0
M  END

>  <Chemical Name>
MLS000683121

>  <PubChem CID>
3548924

>  <Formula>
C17H14N2O5S

>  <Molecular Weight>
358.368000

>  <IUPAC Name>
ethyl 2-[2-[(4-oxochromene-2-carbonyl)amino]-1,3-thiazol-4-yl]acetate

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCOC(=O)CC1=CSC(=N1)NC(=O)C2=CC(=O)C3=CC=CC=C3O2

>  <Isomeric SMILES>
CCOC(=O)CC1=CSC(=N1)NC(=O)C2=CC(=O)C3=CC=CC=C3O2

>  <InChI Std. ID>
InChI=1S/C17H14N2O5S/c1-2-23-15(21)7-10-9-25-17(18-10)19-16(22)14-8-12(20)11-5-3-4-6-13(11)24-14/h3-6,8-9H,2,7H2,1H3,(H,18,19,22)

>  <InChI Key>
GHZHRMPDHBKSMK-UHFFFAOYSA-N

