3D structure for (5E)-5-[(2,2-DIFLUORO-1,3-BENZODIOXOL-5-YL)METHYLENE]-1,3-THIAZOLIDINE-2,4-DIONE (DB07503)

5287855
  -OEChem-10051721033D

24 26  0     0  0  0  0  0  0999 V2000
   -2.4708    1.2283    0.3886 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5540    1.7988   -0.3695 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1767   -0.2467   -0.8370 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0504    0.3849   -1.3085 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8369    0.1058    0.9577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1912   -1.9521   -0.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7974    2.4730    0.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7297    0.2390   -0.2872 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0842   -0.0998   -0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5329   -0.2590    0.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0620   -0.8990    0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899   -0.4114   -0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7113   -0.7385    1.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959   -1.0616    1.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4367   -1.2411   -0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1426    0.5063   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5035   -0.4190   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8802   -0.8361   -0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2033    1.4282    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549   -0.2792   -1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681   -0.8625    2.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2695   -1.4420    2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5722   -2.2680   -0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7224    0.1515   -0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6 18  2  0  0  0  0
  7 19  2  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  2  0  0  0  0
 15 23  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07503

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SRLVNYDXMUGOFI-YWEYNIOJSA-N/SDF?record_type=3d

> <SMILES>
FC1(F)OC2=C(O1)C=C(\C=C1/SC(=O)NC1=O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C11H5F2NO4S/c12-11(13)17-6-2-1-5(3-7(6)18-11)4-8-9(15)14-10(16)19-8/h1-4H,(H,14,15,16)/b8-4-

> <INCHI_KEY>
SRLVNYDXMUGOFI-YWEYNIOJSA-N

> <FORMULA>
C11H5F2NO4S

> <MOLECULAR_WEIGHT>
285.224

> <EXACT_MASS>
284.990734753

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.7982730771521577

> <JCHEM_AVERAGE_POLARIZABILITY>
23.80800039539243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-5-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
2.8659368526666666

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.402612381575043

> <JCHEM_PKA_STRONGEST_BASIC>
-5.023444552483635

> <JCHEM_POLAR_SURFACE_AREA>
64.63000000000001

> <JCHEM_REFRACTIVITY>
60.05780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for (5E)-5-[(2,2-DIFLUORO-1,3-BENZODIOXOL-5-YL)METHYLENE]-1,3-THIAZOLIDINE-2,4-DIONE (DB07503)

Structure for (5E)-5-[(2,2-DIFLUORO-1,3-BENZODIOXOL-5-YL)METHYLENE]-1,3-THIAZOLIDINE-2,4-DIONE (DB07503)