Mrv1572004251606302D          

 32 33  0  0  0  0            999 V2000
   -3.4911   -1.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2764    1.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738   -0.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9036   -1.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    0.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -1.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2536    0.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2536   -1.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7449    0.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304    1.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9036    0.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4911    0.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304   -0.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0161   -0.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6661   -0.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7449   -0.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3159    0.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3159   -0.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0464    0.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1911   -0.4479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2214    0.2665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5313    0.9340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4911   -0.4479    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.9036    1.6955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4593   -0.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5313   -0.4009    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4756   -0.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4131    0.1191    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.2381    0.9441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2381   -0.7059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0631    0.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2381    0.1191    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
 10  9  2  0  0  0  0
 12 11  1  0  0  0  0
 14  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 16 13  2  0  0  0  0
 17 10  1  0  0  0  0
 18 13  1  0  0  0  0
 18 17  2  0  0  0  0
 20 14  2  0  0  0  0
 21 19  2  0  0  0  0
 21 20  1  4  0  0  0
 22  2  1  0  0  0  0
 22 17  1  0  0  0  0
 22 19  1  0  0  0  0
 23  4  1  0  0  0  0
 23 11  1  0  0  0  0
 23 15  2  0  0  0  0
 24 12  1  0  0  0  0
 25  3  1  0  0  0  0
 25 16  1  0  0  0  0
 26 18  1  0  0  0  0
 26 19  1  0  0  0  0
 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
 32 29  2  0  0  0  0
 32 30  2  0  0  0  0
 32 31  1  0  0  0  0
M  CHG  2  23   1  28  -1
M  END
> <DATABASE_ID>
CHEM009675

> <DATABASE_NAME>
chemdb

> <SMILES>
COS([O-])(=O)=O.CC[N+](CCO)=C1C=CC(C=C1)=NN=C1SC2=C(C=CC(OC)=C2)N1C

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N4O2S.CH4O4S/c1-4-23(11-12-24)15-7-5-14(6-8-15)20-21-19-22(2)17-10-9-16(25-3)13-18(17)26-19;1-5-6(2,3)4/h5-10,13,24H,4,11-12H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1

> <INCHI_KEY>
MHOFGBJTSNWTDT-UHFFFAOYSA-M

> <FORMULA>
C20H26N4O6S2

> <MOLECULAR_WEIGHT>
482.57

> <EXACT_MASS>
482.129376921

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
41.9642192877816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-ethyl-N-(2-hydroxyethyl)-4-[2-(6-methoxy-3-methyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)hydrazin-1-ylidene]cyclohexa-2,5-dien-1-iminium methyl sulfate

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
-0.6671043234717454

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.666963303673302

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8629593169547398

> <JCHEM_POLAR_SURFACE_AREA>
60.43000000000001

> <JCHEM_REFRACTIVITY>
121.05479999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-ethyl-N-(2-hydroxyethyl)-4-[2-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)hydrazin-1-ylidene]cyclohexa-2,5-dien-1-iminium methyl sulfate(1-)

> <JCHEM_VEBER_RULE>
0

> <NAME>
Benzothiazolium, 2-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]azo]-6-methoxy-3-methyl-, methyl sulfate (salt)

> <CAS>
12270-13-2

$$$$