Mrv1652306031608282D          

 22 24  0  0  0  0            999 V2000
   -2.1763    3.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4817    2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9666    1.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8106    1.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6612    2.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6311    1.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3257    1.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    5.5902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052    1.5907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752    3.0428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1160    0.4283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7804   -0.3254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9365    0.5145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    2.2581    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
 10  1  1  0  0  0  0
 10  4  1  0  0  0  0
 11  3  1  0  0  0  0
 11  8  2  0  0  0  0
 12  5  1  0  0  0  0
 12  7  2  0  0  0  0
 13  7  1  0  0  0  0
 13 10  2  0  0  0  0
 14  9  2  0  0  0  0
 14 11  1  0  0  0  0
 16  6  2  0  0  0  0
 16  8  1  0  0  0  0
 17 13  1  4  0  0  0
 17 15  2  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 12  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  2  0  0  0  0
 22  9  1  0  0  0  0
 22 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044685

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C(C=C(C=C1)N(=O)=O)N=C1NC(=CS1)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12N4O2S/c1-10-4-5-12(19(20)21)7-13(10)17-15-18-14(9-22-15)11-3-2-6-16-8-11/h2-9H,1H3,(H,17,18)

> <INCHI_KEY>
SDDODIFTQFSODB-UHFFFAOYSA-N

> <FORMULA>
C15H12N4O2S

> <MOLECULAR_WEIGHT>
312.35

> <EXACT_MASS>
312.068096816

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
31.50926932830095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-methyl-5-nitrophenyl)-4-(pyridin-3-yl)-2,3-dihydro-1,3-thiazol-2-imine

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
3.0725056669999997

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.499259743579273

> <JCHEM_PKA_STRONGEST_BASIC>
3.579581487759218

> <JCHEM_POLAR_SURFACE_AREA>
83.1

> <JCHEM_REFRACTIVITY>
89.5692

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-methyl-5-nitrophenyl)-4-(pyridin-3-yl)-3H-1,3-thiazol-2-imine

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-(2-Methyl-5-nitrophenyl)-4-(pyridin-3-yl)-1,3-thiazol-2-amine

> <CAS>
1048007-94-8

$$$$