3D structure for 5,5-dimethyl-2-morpholin-4-yl-5,6-dihydro-1,3-benzothiazol-7(4H)-one (DB07073)

622262
  -OEChem-10051720553D

36 38  0     0  0  0  0  0  0999 V2000
   -0.3360    1.5716    0.0195 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2470   -0.2666   -0.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610    2.7374    0.1673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4438   -0.0767   -0.0722 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650   -1.0164    0.1370 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5126   -0.8159   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1859   -1.4853    0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6504    0.6161    0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0316   -0.5531    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6950   -1.6713    0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5755   -0.7572   -1.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1769    0.8165    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4354    1.5166    0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735    0.0173    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1013   -1.3894   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2446    1.0021   -0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4852   -1.2608    0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6277    1.0151   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2633   -1.7790    1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9961   -2.3997   -0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5302    1.1150    0.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940    0.5619    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7066   -1.7411    1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6378   -2.6906   -0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6525   -1.2416    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092   -1.7616   -2.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7625   -0.1612   -2.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5193   -0.3137   -1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -2.1299    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1855   -1.7437   -1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3394    0.8158   -1.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8273    2.0040   -0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0224   -2.2109    0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4233   -1.0013    1.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5740    1.2999    1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2691    1.7425   -0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  2  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07073

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DZXMARZBAUMWLK-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC1(C)CC2=C(SC(=N2)N2CCOCC2)C(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H18N2O2S/c1-13(2)7-9-11(10(16)8-13)18-12(14-9)15-3-5-17-6-4-15/h3-8H2,1-2H3

> <INCHI_KEY>
DZXMARZBAUMWLK-UHFFFAOYSA-N

> <FORMULA>
C13H18N2O2S

> <MOLECULAR_WEIGHT>
266.359

> <EXACT_MASS>
266.10889852

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.5050856681737763e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
28.78185576484582

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,5-dimethyl-2-(morpholin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
2.1071324586666664

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.540036988660013

> <JCHEM_PKA_STRONGEST_BASIC>
1.1776453631705903

> <JCHEM_POLAR_SURFACE_AREA>
42.43000000000001

> <JCHEM_REFRACTIVITY>
70.89550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 5,5-dimethyl-2-morpholin-4-yl-5,6-dihydro-1,3-benzothiazol-7(4H)-one (DB07073)

Structure for 5,5-dimethyl-2-morpholin-4-yl-5,6-dihydro-1,3-benzothiazol-7(4H)-one (DB07073)