Mrv1652306031608212D          

 18 19  0  0  0  0            999 V2000
    2.7512    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9177    3.2977    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3631    1.5907    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    5.1777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.7652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    2.2581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    3.0428    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14  5  3  0  0  0  0
 15  7  1  4  0  0  0
 15 11  2  0  0  0  0
 16 10  2  0  0  0  0
 17 11  1  0  0  0  0
 18  9  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044545

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=NC1=CC=CC=C1C#N)C1=C(Cl)C(Cl)=NS1

> <INCHI_IDENTIFIER>
InChI=1S/C11H5Cl2N3OS/c12-8-9(18-16-10(8)13)11(17)15-7-4-2-1-3-6(7)5-14/h1-4H,(H,15,17)

> <INCHI_KEY>
WLPCAERCXQSYLQ-UHFFFAOYSA-N

> <FORMULA>
C11H5Cl2N3OS

> <MOLECULAR_WEIGHT>
298.14

> <EXACT_MASS>
296.9530384

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
27.032407756094102

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-dichloro-N-(2-cyanophenyl)-1,2-thiazole-5-carboximidic acid

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
4.179002892

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5658370876003134

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6591337859628994

> <JCHEM_POLAR_SURFACE_AREA>
69.27

> <JCHEM_REFRACTIVITY>
74.46419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dichloro-N-(2-cyanophenyl)-1,2-thiazole-5-carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
3,4-dichloro-N-(2-cyanophenyl)isothiazole-5-carboxamide

> <CAS>
224049-04-1

$$$$