3D structure for (5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4(5H)-one (DB07310)

16105493
  -OEChem-12201918413D

33 34  0     1  0  0  0  0  0999 V2000
   -1.8355   -1.1686   -1.2859 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044    1.7232   -0.9780 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2466    0.7357   -1.6082 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0999    1.5992    0.3915 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048    0.2361    2.1815 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3473    0.3928    2.1830 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7175   -1.6077   -0.6890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6606   -0.5667    0.9483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8950   -0.3762   -0.0353 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9254   -1.6141    0.0840 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4542   -1.0988   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9581   -0.1387    1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4235    0.9509   -0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0229   -1.3226    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7049   -0.3305   -0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583   -2.8550   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9027    0.5331    0.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2258   -0.0119   -1.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215    1.7154    0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9446    1.1704   -1.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1424    2.0341   -0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6658   -1.7154    1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6613   -1.5786   -0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6384   -2.2540    0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6635   -0.8644    1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557   -1.9611   -1.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0374   -2.9076   -1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6805   -2.8720    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1927   -3.7656   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0771   -0.6686   -2.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7750    2.3878    1.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3489    1.4194   -2.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7016    2.9548   -0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  1  0  0  0  0
  5 17  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07310

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H](NC1=NC(=O)[C@](C)(S1)C(F)(F)F)C1=C(F)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H12F4N2OS/c1-7(8-5-3-4-6-9(8)14)18-11-19-10(20)12(2,21-11)13(15,16)17/h3-7H,1-2H3,(H,18,19,20)/t7-,12-/m0/s1

> <INCHI_KEY>
KNHNFKZUNFPPQE-MADCSZMMSA-N

> <FORMULA>
C13H12F4N2OS

> <MOLECULAR_WEIGHT>
320.306

> <EXACT_MASS>
320.060646526

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.23136656486029628

> <JCHEM_AVERAGE_POLARIZABILITY>
26.666361681072097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-4,5-dihydro-1,3-thiazol-4-one

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.5011384956666673

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.42522206670955

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5214186682350269

> <JCHEM_POLAR_SURFACE_AREA>
41.46

> <JCHEM_REFRACTIVITY>
71.44990000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4-one

> <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 (5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4(5H)-one (DB07310)

Structure for (5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4(5H)-one (DB07310)