
 (Z)-3-(5-(2,5-dimethoxybenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)propanoic acid

 38 39  0  0  0  0  0  0  0  0999 V2000
    3.4327    1.2039    3.8460 C   0  0  0  0  0
    4.1051    0.7511    2.6763 O   0  0  0  0  0
    3.7443    1.3628    1.5071 C   0  0  0  0  0
    3.1915    2.6388    1.3976 C   0  0  0  0  0
    2.8702    3.1636    0.1352 C   0  0  0  0  0
    3.0869    2.3962   -1.0236 C   0  0  0  0  0
    3.6762    1.1351   -0.9080 C   0  0  0  0  0
    4.0071    0.6278    0.3513 C   0  0  0  0  0
    2.7404    2.9711   -2.2210 O   0  0  0  0  0
    2.4230    2.0634   -3.2708 C   0  0  0  0  0
    2.3315    4.5270    0.0522 C   0  0  0  0  0
    1.0346    4.8619    0.0712 C   0  0  0  0  0
   -0.1429    3.9578    0.1997 C   0  0  0  0  0
   -0.0844    2.7415    0.3104 O   0  0  0  0  0
   -1.3191    4.6956    0.1673 N   0  0  0  0  0
   -1.1951    6.0572   -0.0113 C   0  0  0  0  0
   -2.4086    7.1924   -0.1589 S   0  0  0  0  0
    0.5040    6.4966   -0.0766 S   0  0  0  0  0
   -2.5961    3.9809    0.2627 C   0  0  0  0  0
   -3.0775    3.5002   -1.1025 C   0  0  0  0  0
   -4.3994    2.8024   -0.9722 C   0  0  0  0  0
   -5.0406    2.6214    0.0463 O   0  0  0  0  0
   -4.8573    2.3678   -2.1630 O   0  0  0  0  0
    3.6696    0.5079    4.6566 H   0  0  0  0  0
    2.3457    1.1995    3.7091 H   0  0  0  0  0
    3.7888    2.1948    4.1444 H   0  0  0  0  0
    3.0178    3.2477    2.2785 H   0  0  0  0  0
    3.9046    0.5299   -1.7787 H   0  0  0  0  0
    4.4664   -0.3545    0.4324 H   0  0  0  0  0
    1.9251    2.6308   -4.0630 H   0  0  0  0  0
    1.7309    1.2829   -2.9356 H   0  0  0  0  0
    3.3327    1.6276   -3.6953 H   0  0  0  0  0
    3.0966    5.2909   -0.0682 H   0  0  0  0  0
   -3.3464    4.6279    0.7299 H   0  0  0  0  0
   -2.4680    3.1222    0.9337 H   0  0  0  0  0
   -2.3533    2.8017   -1.5354 H   0  0  0  0  0
   -3.1973    4.3474   -1.7857 H   0  0  0  0  0
   -5.7141    1.9387   -1.9543 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  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 27  1  0  0  0
  5  6  2  0  0  0
  5 11  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 28  1  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
 10 30  1  0  0  0
 10 31  1  0  0  0
 10 32  1  0  0  0
 11 12  2  0  0  0
 11 33  1  0  0  0
 12 18  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 19  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 19 20  1  0  0  0
 19 34  1  0  0  0
 19 35  1  0  0  0
 20 21  1  0  0  0
 20 36  1  0  0  0
 20 37  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 38  1  0  0  0
M  END

>  <Chemical Name>
(Z)-3-(5-(2,5-dimethoxybenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)propanoic acid

>  <PubChem CID>
1201259

>  <Formula>
C15H15NO5S2

>  <Molecular Weight>
353.407000

>  <IUPAC Name>
3-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC(=C(C=C1)OC)C=C2C(=O)N(C(=S)S2)CCC(=O)O

>  <Isomeric SMILES>
COC1=CC(=C(C=C1)OC)/C=C\2/C(=O)N(C(=S)S2)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C15H15NO5S2/c1-20-10-3-4-11(21-2)9(7-10)8-12-14(19)16(15(22)23-12)6-5-13(17)18/h3-4,7-8H,5-6H2,1-2H3,(H,17,18)/b12-8-

>  <InChI Key>
BSEGYGDDEWQDQV-WQLSENKSSA-N

