3D structure for 2-PHENYLAMINO-4-METHYL-5-ACETYL THIAZOLE (DB08359)

735838
  -OEChem-10051721193D

28 29  0     0  0  0  0  0  0999 V2000
    1.6113    1.5159   -0.0004 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8356   -0.7054    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0097    1.0639   -0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4519   -0.7946   -0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8160   -1.0115   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6061    0.1189   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2722    0.4805   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3089    0.5151   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2961   -2.4091   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0246    0.2562    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4217    1.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4812   -0.8691   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7066    0.8134    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7662   -1.4121    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6595    1.6522    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8788   -0.5707    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192    2.0819   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019   -2.6116   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001   -2.6117    0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4575   -3.1131   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3028    2.4369   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6633   -1.5770   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5730    1.4684    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9015   -2.4898    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3726    2.2004   -0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7499    1.5524    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3722    2.1999    0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8792   -0.9934    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 16  2  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08359

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)C1=C(C)N=C(NC2=CC=CC=C2)S1

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2OS/c1-8-11(9(2)15)16-12(13-8)14-10-6-4-3-5-7-10/h3-7H,1-2H3,(H,13,14)

> <INCHI_KEY>
UIIUOFPGDKBCEZ-UHFFFAOYSA-N

> <FORMULA>
C12H12N2OS

> <MOLECULAR_WEIGHT>
232.301

> <EXACT_MASS>
232.067033706

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.488499026696509e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
24.918262135720603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[4-methyl-2-(phenylamino)-1,3-thiazol-5-yl]ethan-1-one

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
2.5776714843333335

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.473988193909094

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.816152942737405

> <JCHEM_PKA_STRONGEST_BASIC>
1.3986536326955217

> <JCHEM_POLAR_SURFACE_AREA>
41.99

> <JCHEM_REFRACTIVITY>
64.0043

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.69e-02 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 2-PHENYLAMINO-4-METHYL-5-ACETYL THIAZOLE (DB08359)

Structure for 2-PHENYLAMINO-4-METHYL-5-ACETYL THIAZOLE (DB08359)