Mrv1572004191602182D          

 26 27  0  0  0  0            999 V2000
    2.3264    2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9354    6.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3770    5.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5485    6.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1508    6.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924    4.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793    5.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231    4.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9462    5.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5377    6.8945    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208    4.1765    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.3536    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    5.5286    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    5.5286    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5593    5.1963    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4983    6.3614    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3942    5.1352    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964    4.2187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1946    5.2806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362    3.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3331    6.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.4340    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16 12  1  0  0  0  0
 17 12  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 13  1  0  0  0  0
 21 13  1  0  0  0  0
 22  4  2  0  0  0  0
 22 10  1  0  0  0  0
 23  8  1  4  0  0  0
 23 11  2  0  0  0  0
 24 11  1  0  0  0  0
 25  5  1  0  0  0  0
 25 13  1  0  0  0  0
 26  4  1  0  0  0  0
 26  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008244

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=NC(=C(S1)C(O)=NC1=C(Br)C=C(OC(F)(F)F)C=C1Br)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C13H6Br2F6N2O2S/c1-4-22-10(12(16,17)18)9(26-4)11(24)23-8-6(14)2-5(3-7(8)15)25-13(19,20)21/h2-3H,1H3,(H,23,24)

> <INCHI_KEY>
WOSNCVAPUOFXEH-UHFFFAOYSA-N

> <FORMULA>
C13H6Br2F6N2O2S

> <MOLECULAR_WEIGHT>
528.06

> <EXACT_MASS>
525.842094

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
34.95338426121851

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboximidic acid

> <ALOGPS_LOGP>
5.17

> <JCHEM_LOGP>
6.261997357839042

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.9000465239839412

> <JCHEM_PKA_STRONGEST_BASIC>
1.193518848294679

> <JCHEM_POLAR_SURFACE_AREA>
54.71000000000001

> <JCHEM_REFRACTIVITY>
85.69740000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.30e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Thifluzamide

> <CAS>
130000-40-7

> <SYNONYMS>
5-Thiazolecarboxamide, N-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-2-methyl-4-(trifluoromethyl)-

$$$$