Mrv1572001271616282D          

 20 22  0  0  0  0            999 V2000
    6.5917   -0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3542   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167    2.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2917    2.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2917    0.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7667   -0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167    0.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3542    0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292    0.0635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    2.1599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7667    0.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1599    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  4  1  0  0  0  0
 11  8  2  0  0  0  0
 12  5  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 16 12  1  4  0  0  0
 16 14  2  0  0  0  0
 17 13  1  0  0  0  0
 17 15  2  0  0  0  0
 18  6  1  0  0  0  0
 18  9  1  0  0  0  0
 18 15  1  0  0  0  0
 19 14  1  0  0  0  0
 20  7  1  0  0  0  0
 20 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020765

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C(O)=NC1=CC=CC(=C1)C1CN2CCSC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H19N3OS/c1-10(2)14(19)16-12-5-3-4-11(8-12)13-9-18-6-7-20-15(18)17-13/h3-5,8,10,13H,6-7,9H2,1-2H3,(H,16,19)

> <INCHI_KEY>
YWDWYOALXURQPZ-UHFFFAOYSA-N

> <FORMULA>
C15H19N3OS

> <MOLECULAR_WEIGHT>
289.4

> <EXACT_MASS>
289.124883418

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
31.495252357400332

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3-{2H,3H,5H,6H-imidazo[2,1-b][1,3]thiazol-6-yl}phenyl)-2-methylpropanimidic acid

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
2.116302661649305

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.358157111784335

> <JCHEM_PKA_STRONGEST_BASIC>
6.985399746249856

> <JCHEM_POLAR_SURFACE_AREA>
48.19

> <JCHEM_REFRACTIVITY>
84.8979

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-{2H,3H,5H,6H-imidazo[2,1-b][1,3]thiazol-6-yl}phenyl)-2-methylpropanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Butamisole

> <CAS>
54400-59-8

$$$$