3D structure for 2-[4-(2H-1,4-BENZOTHIAZINE-3-YL)-PIPERAZINE-1-LY]-1,3-THIAZOLE-4-CARBOXYLIC ACID ETHYLESTER (DB08540)

5189
  -OEChem-10051721223D

46 49  0     0  0  0  0  0  0999 V2000
    4.7127    0.1919   -2.1833 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4243    2.6433    0.5417 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7778   -1.5418   -0.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2534    0.1612    0.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4525    0.5892   -0.1334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4068    0.9256    0.0876 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4742   -0.3171    0.6049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6616    0.1175    0.0452 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8017    1.8363   -0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5987   -0.4812    0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4872    2.0543    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8106   -0.3814   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135    0.4294   -0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7733    1.0864    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4837    1.2120   -1.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652   -0.5014    0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674   -0.3508   -0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9324    0.6309    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0051    1.9803    0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5667   -0.9242    1.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9389   -0.6261   -0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9360   -1.1862    1.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6210   -1.0396    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0801   -0.2245    0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8774   -2.4509   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3421   -3.8333   -0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5722    1.8050   -1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633    2.6918   -0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5611   -0.4192    1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0176   -1.4600    0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2606    2.1688    1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9017    3.0008   -0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7823   -0.5211   -1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4181   -1.1910    0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7730    1.5364   -2.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9603    2.0995   -0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8773    2.5959    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0437   -1.0592    2.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4905   -0.5159   -1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4650   -1.5118    2.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6857   -1.2481    0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4402   -2.4708    0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5342   -2.1183   -1.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1575   -4.5548   -0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7605   -3.8239   -1.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6679   -4.1705    0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 24  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 13  2  0  0  0  0
  7 16  1  0  0  0  0
  8 14  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 19  2  0  0  0  0
 18 24  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08540

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC(=O)C1=CSC(=N1)N1CCN(CC1)C1=NC2=CC=CC=C2SC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N4O2S2/c1-2-24-17(23)14-11-26-18(20-14)22-9-7-21(8-10-22)16-12-25-15-6-4-3-5-13(15)19-16/h3-6,11H,2,7-10,12H2,1H3

> <INCHI_KEY>
AQJQFCRTSWIUCY-UHFFFAOYSA-N

> <FORMULA>
C18H20N4O2S2

> <MOLECULAR_WEIGHT>
388.507

> <EXACT_MASS>
388.102767284

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.034476475294714114

> <JCHEM_AVERAGE_POLARIZABILITY>
41.95800894177228

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-[4-(2H-1,4-benzothiazin-3-yl)piperazin-1-yl]-1,3-thiazole-4-carboxylate

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
3.273852456999999

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.552759820047589

> <JCHEM_POLAR_SURFACE_AREA>
58.03

> <JCHEM_REFRACTIVITY>
107.38249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 2-[4-(2H-1,4-BENZOTHIAZINE-3-YL)-PIPERAZINE-1-LY]-1,3-THIAZOLE-4-CARBOXYLIC ACID ETHYLESTER (DB08540)

Structure for 2-[4-(2H-1,4-BENZOTHIAZINE-3-YL)-PIPERAZINE-1-LY]-1,3-THIAZOLE-4-CARBOXYLIC ACID ETHYLESTER (DB08540)