3D structure for 4-Amino-2-[(3-chlorophenyl)amino]-5-(4-fluorobenzoyl)-1,3-thiazol-3-ium (DB07489)

10062702
  -OEChem-03271816083D

35 37  0     0  0  0  0  0  0999 V2000
   -7.4648    0.0326   -1.3842 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1377    0.7367   -1.3821 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5714   -2.3315   -0.2621 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6950    2.6348   -0.2230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786    0.5188    0.9190 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4054    0.0529   -0.8855 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7961    1.0696    2.4323 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099    1.0344    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2193    0.4007   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3242    0.8895    1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430    1.4251   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183    0.4465   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7069   -0.2837   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2286   -0.9128   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394    0.8676   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7807    0.0159   -1.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6826   -0.8562    0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -1.8512   -0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8709   -0.0707   -0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0216   -0.3064   -0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9232   -1.1785    1.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5811   -1.4303   -0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0927   -0.9037    0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892    0.4082    1.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4192    0.1851   -1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2163   -1.2849    0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0918    1.9206   -0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7005    0.4815   -2.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7908   -1.1525    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553    1.3409    2.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    0.9404    3.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0355   -2.9098    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8996    0.2564   -0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9783   -1.6607    2.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0523   -1.1643    1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  2  0  0  0  0
 15 27  1  0  0  0  0
 16 20  1  0  0  0  0
 16 28  1  0  0  0  0
 17 21  2  0  0  0  0
 17 29  1  0  0  0  0
 18 22  2  0  0  0  0
 18 32  1  0  0  0  0
 19 22  1  0  0  0  0
 19 33  1  0  0  0  0
 20 23  2  0  0  0  0
 21 23  1  0  0  0  0
 21 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  CHG  1   5   1
M  END
> <DATABASE_ID>
DB07489

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([H])C1=C(SC(N([H])C2=CC(Cl)=CC=C2)=[N+]1[H])C(=O)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H11ClFN3OS/c17-10-2-1-3-12(8-10)20-16-21-15(19)14(23-16)13(22)9-4-6-11(18)7-5-9/h1-8H,19H2,(H,20,21)/p+1

> <INCHI_KEY>
WWGPTHOMFHDEEC-UHFFFAOYSA-O

> <FORMULA>
C16H12ClFN3OS

> <MOLECULAR_WEIGHT>
348.802

> <EXACT_MASS>
348.037363623

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
33.99630213252066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-2-[(3-chlorophenyl)amino]-5-(4-fluorobenzoyl)-1,3-thiazol-3-ium

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
5.510285022666667

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.405157697767663

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.121376261843723

> <JCHEM_PKA_STRONGEST_BASIC>
1.4019537912841535

> <JCHEM_POLAR_SURFACE_AREA>
69.26

> <JCHEM_REFRACTIVITY>
99.49930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.74e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-2-[(3-chlorophenyl)amino]-5-(4-fluorobenzoyl)-1,3-thiazol-3-ium

> <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 4-Amino-2-[(3-chlorophenyl)amino]-5-(4-fluorobenzoyl)-1,3-thiazol-3-ium (DB07489)

Structure for 4-Amino-2-[(3-chlorophenyl)amino]-5-(4-fluorobenzoyl)-1,3-thiazol-3-ium (DB07489)