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Showing NP-Card for 2-(1,3-thiazol-2-yl)phenol (NP0248645)

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Record Information
Version2.0
Created at2022-09-07 10:58:41 UTC
Updated at2022-09-07 10:58:41 UTC
NP-MRD IDNP0248645
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-(1,3-thiazol-2-yl)phenol
Description2-(1,3-Thiazol-2-yl)phenol belongs to the class of organic compounds known as phenoxides. These are salts or analogous metal derivatives of phenols. 2-(1,3-thiazol-2-yl)phenol is found in Burkholderia cepacia. 2-(1,3-Thiazol-2-yl)phenol is a moderately basic compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0248645 (2-(1,3-thiazol-2-yl)phenol)


  Mrv1533004201504232D          

 12 13  0  0  0  0            999 V2000
    1.3222    0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.5465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -0.5465    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
Download

3D MOL for NP0248645 (2-(1,3-thiazol-2-yl)phenol)

     RDKit          3D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -0.2503   -0.8920   -2.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9301   -0.5461   -0.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2939   -0.7948   -0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9911   -0.4595    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704    0.1158    1.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0075    0.3416    1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756    0.0223    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1765    0.2583    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0019    0.7857    0.9654 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2638    0.9121    0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6890    0.4833   -0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323   -0.0827   -1.2339 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928   -1.3093   -2.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983   -1.2427   -1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0704   -0.6258    0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9035    0.3862    2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5118    0.7876    2.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0161    1.3476    1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7160    0.5123   -0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  7  2  1  0
 12  8  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
 10 18  1  0
 11 19  1  0
M  END
Download

3D SDF for NP0248645 (2-(1,3-thiazol-2-yl)phenol)


  Mrv1533004201504232D          

 12 13  0  0  0  0            999 V2000
    1.3222    0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.5465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -0.5465    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0248645

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=CC=C1C1=NC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C9H7NOS/c11-8-4-2-1-3-7(8)9-10-5-6-12-9/h1-6,11H

> <INCHI_KEY>
LOGPRZMQSREDOU-UHFFFAOYSA-N

> <FORMULA>
C9H7NOS

> <MOLECULAR_WEIGHT>
177.22

> <EXACT_MASS>
177.024835023

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
17.860313592119585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(1,3-thiazol-2-yl)phenol

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
2.353243524

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.812299660335361

> <JCHEM_PKA_STRONGEST_BASIC>
2.3653312576309293

> <JCHEM_POLAR_SURFACE_AREA>
33.120000000000005

> <JCHEM_REFRACTIVITY>
58.3489

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(1,3-thiazol-2-yl)phenol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0248645 (2-(1,3-thiazol-2-yl)phenol)

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PDB for NP0248645 (2-(1,3-thiazol-2-yl)phenol)
HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  O   UNK     0       2.468   1.425   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.802   2.195   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.802   3.735   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.136   4.505   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.469   3.735   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.469   2.195   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.136   1.425   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.136  -0.115   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       6.381  -1.020   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       5.906  -2.485   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.366  -2.485   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0       3.890  -1.020   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

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3D PDB for NP0248645 (2-(1,3-thiazol-2-yl)phenol)
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SMILES for NP0248645 (2-(1,3-thiazol-2-yl)phenol)
OC1=CC=CC=C1C1=NC=CS1
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INCHI for NP0248645 (2-(1,3-thiazol-2-yl)phenol)
InChI=1S/C9H7NOS/c11-8-4-2-1-3-7(8)9-10-5-6-12-9/h1-6,11H
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View in JSmol
SynonymsNot Available
Chemical FormulaC9H7NOS
Average Mass177.2200 Da
Monoisotopic Mass177.02484 Da
IUPAC Name2-(1,3-thiazol-2-yl)phenol
Traditional Name2-(1,3-thiazol-2-yl)phenol
CAS Registry NumberNot Available
SMILES
OC1=CC=CC=C1C1=NC=CS1
InChI Identifier
InChI=1S/C9H7NOS/c11-8-4-2-1-3-7(8)9-10-5-6-12-9/h1-6,11H
InChI KeyLOGPRZMQSREDOU-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Burkholderia cepaciaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenoxides. These are salts or analogous metal derivatives of phenols.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassPhenoxides  
Direct ParentPhenoxides  
Alternative Parents
Substituents
  • Phenoxide
    • 

  • Heteroaromatic compound
    • 

  • Thiazole
    • 

  • Azole
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic salt
    • 

  • Organic zwitterion
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.28ALOGPS
logP2.35ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)8.81ChemAxon
pKa (Strongest Basic)2.37ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area33.12 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity58.35 m³·mol⁻¹ChemAxon
Polarizability17.86 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound135616172  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]