3D structure for (5R)-2-[(2-Fluorophenyl)amino]-5-isopropyl-1,3-thiazol-4(5H)-one (DB08771)

23644575
  -OEChem-11111916343D

30 31  0     1  0  0  0  0  0999 V2000
    1.8338   -1.5131   -0.1816 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1310   -2.2698   -0.4707 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5116    2.1604   -1.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    0.8107   -0.4935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7513   -0.9591    0.1072 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0699    0.0018    0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9478   -0.1764   -0.6828 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9770   -1.2304    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5118    0.2826    1.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0578    1.0520   -0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4644   -0.4223   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9794   -0.2910    0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602   -0.9726   -0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0217    1.0589    0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3833   -0.3043   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2449    1.7272    0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257    1.0457    0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6796    0.8642    0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3256   -0.3825   -1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4851   -2.1137    0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3341   -1.4788   -0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8582   -1.0309    0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0013   -0.5757    2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324    1.1404    1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3391    0.5309    2.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8135   -1.9701    0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1375    1.6187    0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3026   -0.8353   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2798    2.7754    0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3784    1.5653    0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08771

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)[C@H]1SC(NC2=C(F)C=CC=C2)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H13FN2OS/c1-7(2)10-11(16)15-12(17-10)14-9-6-4-3-5-8(9)13/h3-7,10H,1-2H3,(H,14,15,16)/t10-/m1/s1

> <INCHI_KEY>
OJJBBNIYQKFZDK-SNVBAGLBSA-N

> <FORMULA>
C12H13FN2OS

> <MOLECULAR_WEIGHT>
252.308

> <EXACT_MASS>
252.073261943

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
25.519625962565513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-2-[(2-fluorophenyl)amino]-5-(propan-2-yl)-4,5-dihydro-1,3-thiazol-4-one

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
3.1229998523333338

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.2170018908924725

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5706758899287276

> <JCHEM_POLAR_SURFACE_AREA>
41.46

> <JCHEM_REFRACTIVITY>
67.55770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biib021

> <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 (5R)-2-[(2-Fluorophenyl)amino]-5-isopropyl-1,3-thiazol-4(5H)-one (DB08771)

Structure for (5R)-2-[(2-Fluorophenyl)amino]-5-isopropyl-1,3-thiazol-4(5H)-one (DB08771)