Mrv1652306031607412D          

 12 13  0  0  0  0            999 V2000
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  7  2  0  0  0  0
 11  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044095

> <DATABASE_NAME>
chemdb

> <SMILES>
ClC1=CC2=C(SC(=N)N2)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C7H4Cl2N2S/c8-3-1-5-6(2-4(3)9)12-7(10)11-5/h1-2H,(H2,10,11)

> <INCHI_KEY>
GHKHTBMTSUEBJD-UHFFFAOYSA-N

> <FORMULA>
C7H4Cl2N2S

> <MOLECULAR_WEIGHT>
219.08

> <EXACT_MASS>
217.9472247

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
19.64100382382243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,6-dichloro-2,3-dihydro-1,3-benzothiazol-2-imine

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
3.2102653289999994

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.7623727954049057

> <JCHEM_POLAR_SURFACE_AREA>
35.88

> <JCHEM_REFRACTIVITY>
64.78909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,6-dichloro-3H-1,3-benzothiazol-2-imine

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-Amino-5,6-dichlorobenzothiazole

> <CAS>
24072-75-1

$$$$