3D structure for (5R)-2-sulfanyl-5-[4-(trifluoromethyl)benzyl]-1,3-thiazol-4(5H)-one (DB08574)

23586154
  -OEChem-11101914583D

26 27  0     1  0  0  0  0  0999 V2000
    2.5615   -1.3535    0.2591 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4291   -2.3318    0.1789 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6569   -1.5730   -0.1408 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5872   -0.2396    1.5683 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1146    0.5379   -0.3928 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735    2.3430    0.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5785    0.2142    0.1781 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1999    0.4302    0.2880 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2984    0.8175   -0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506    0.5207   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413    1.1245    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6889   -0.7210   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9528    1.4877    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8321   -0.0290   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0298   -0.9958   -0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2936    1.2128    0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2905   -1.1231    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2661   -0.3216    0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7634    0.6835    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6045    0.3383   -1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3866    1.8935   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0828   -1.4806   -1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5445    2.4580    0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5406    0.5338    0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4320   -1.9674   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108    1.9723    0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  2  0  0  0  0
  3 18  1  0  0  0  0
  4 18  1  0  0  0  0
  5 18  1  0  0  0  0
  6 11  2  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 13 16  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08574

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC(F)(F)C1=CC=C(C[C@H]2SC(=S)NC2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H8F3NOS2/c12-11(13,14)7-3-1-6(2-4-7)5-8-9(16)15-10(17)18-8/h1-4,8H,5H2,(H,15,16,17)/t8-/m1/s1

> <INCHI_KEY>
HBYVUUWMCCSRBI-MRVPVSSYSA-N

> <FORMULA>
C11H8F3NOS2

> <MOLECULAR_WEIGHT>
291.313

> <EXACT_MASS>
290.999939878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
25.187376177284428

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-2-sulfanylidene-5-{[4-(trifluoromethyl)phenyl]methyl}-1,3-thiazolidin-4-one

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
3.715044426333333

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.242032824303788

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.748569901136131

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
68.61710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5S)-3,4-dihydroxy-5-{4-oxo-1H,5H-pyrrolo[3,2-d]pyrimidin-7-yl}pyrrolidin-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
1

$$$$

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 (5R)-2-sulfanyl-5-[4-(trifluoromethyl)benzyl]-1,3-thiazol-4(5H)-one (DB08574)

Structure for (5R)-2-sulfanyl-5-[4-(trifluoromethyl)benzyl]-1,3-thiazol-4(5H)-one (DB08574)