Mrv0541 02241204332D          

 15 15  0  0  0  0            999 V2000
   -0.6284   -3.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -2.9975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790   -2.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995   -2.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1009

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)ON=C1SC(C)(C)C(=O)N1C

> <INCHI_IDENTIFIER>
InChI=1S/C8H13N3O3S/c1-8(2)5(12)11(4)6(15-8)10-14-7(13)9-3/h1-4H3,(H,9,13)

> <INCHI_KEY>
NPYQHCFKDKPILU-UHFFFAOYSA-N

> <FORMULA>
C8H13N3O3S

> <MOLECULAR_WEIGHT>
231.272

> <EXACT_MASS>
231.067761987

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.95417498518181

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3,5,5-trimethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino N-methylcarbamate

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
0.989945225

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.801308997404824

> <JCHEM_PKA_STRONGEST_BASIC>
-5.681530040668629

> <JCHEM_POLAR_SURFACE_AREA>
70.99999999999999

> <JCHEM_REFRACTIVITY>
56.1901

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3,5,5-trimethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino N-methylcarbamate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1009

> <NAME>
Tazimcarb

> <CAS>
40085-57-2

> <SYNONYMS>
(EZ)-3,5,5-trimethyl-2-methylcarbamoyloxyimino-1,3-thiazolidin-4-one; (EZ)-N-methyl-1-(3,5,5-trimethyl-4-oxo-1,3-thiazolidin-2-ylideneaminooxy)formamide; 3,5,5-trimethyl-2,4-thiazolidinedione 2-[O-[(methylamino)carbonyl]oxime]

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Amide; Carbamate; Synthetic Compound

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