3D structure for 2-[4-(DIMETHYLAMINO)PHENYL]-6-HYDROXY-3-METHYL-1,3-BENZOTHIAZOL-3-IUM (DB08615)

24832019
  -OEChem-10051721243D

37 39  0     0  0  0  0  0  0999 V2000
   -1.2027   -1.6305    0.0058 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3660   -0.8635    0.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1417    0.8769   -0.0032 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.3069   -0.0839    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3319   -0.1592    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830    0.5669   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7183   -0.8024    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1071   -0.1387   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6521    2.2386   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5464    1.4807   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8966   -0.1019    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042   -0.1246    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8048   -0.1346   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0236   -1.3137    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1989   -0.1062    1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1996   -0.1161   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8502    0.9752   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0836   -0.3997    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0405   -0.0697    1.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411   -0.0935   -1.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4375    2.3113   -0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180    2.7570    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0202    2.7517   -0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877    2.5544   -0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2746   -0.1263    2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2756   -0.1440   -2.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2081   -2.3835    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6946   -0.0957    2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957   -0.1130   -2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6826    1.6750   -0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1234   -0.0517    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8311   -0.9676    1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8020    0.8229    1.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1240   -0.0813   -1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8093    0.7921   -1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8255   -0.9984   -1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9761   -0.1060    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2 18  1  0  0  0  0
  2 37  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 17  2  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  2  0  0  0  0
 13 26  1  0  0  0  0
 14 18  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
DB08615

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)C1=CC=C(C=C1)C1=[N+](C)C2=CC=C(O)C=C2S1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N2OS/c1-17(2)12-6-4-11(5-7-12)16-18(3)14-9-8-13(19)10-15(14)20-16/h4-10H,1-3H3/p+1

> <INCHI_KEY>
NOVJJPLRUMZSDK-UHFFFAOYSA-O

> <FORMULA>
C16H17N2OS

> <MOLECULAR_WEIGHT>
285.384

> <EXACT_MASS>
285.106158866

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7726800175489004

> <JCHEM_AVERAGE_POLARIZABILITY>
32.32901779985001

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[4-(dimethylamino)phenyl]-6-hydroxy-3-methyl-1,3-benzothiazol-3-ium

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-0.4459605124717455

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.530812010937205

> <JCHEM_PKA_STRONGEST_BASIC>
3.370633759579067

> <JCHEM_POLAR_SURFACE_AREA>
27.35

> <JCHEM_REFRACTIVITY>
94.10999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$

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-(DIMETHYLAMINO)PHENYL]-6-HYDROXY-3-METHYL-1,3-BENZOTHIAZOL-3-IUM (DB08615)

Structure for 2-[4-(DIMETHYLAMINO)PHENYL]-6-HYDROXY-3-METHYL-1,3-BENZOTHIAZOL-3-IUM (DB08615)