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Showing metabocard for 2-Ethyl-4,5-dimethylthiazole (HMDB0040068)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:36:40 UTC
Update Date2023-02-21 17:27:35 UTC
HMDB IDHMDB0040068
Secondary Accession Numbers
  • HMDB40068
Metabolite Identification
Common Name2-Ethyl-4,5-dimethylthiazole
Description2-Ethyl-4,5-dimethylthiazole belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. 2,4,5-trisubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only. 2-Ethyl-4,5-dimethylthiazole is a burnt, cocoa, and hazelnut tasting compound. 2-Ethyl-4,5-dimethylthiazole has been detected, but not quantified in, a few different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, and robusta coffees (Coffea canephora). This could make 2-ethyl-4,5-dimethylthiazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Ethyl-4,5-dimethylthiazole.
Structure
Data?1677000455
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040068 (2-Ethyl-4,5-dimethylthiazole)


  Mrv0541 05061311362D          

  9  9  0  0  0  0            999 V2000
   -1.1501   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
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3D MOL for HMDB0040068 (2-Ethyl-4,5-dimethylthiazole)

HMDB0040068
     RDKit          3D
2-Ethyl-4,5-dimethylthiazole
 20 20  0  0  0  0  0  0  0  0999 V2000
    3.2578    0.8531   -0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242   -0.5179   -0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325   -0.2985   -0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1419   -1.1456   -0.2139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883   -0.7473   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2524   -1.7193   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3106    0.6006   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5718    1.3801    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2848    1.2010    0.0238 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3213    0.7767    0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6946    1.3778    0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1286    1.3663   -1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9409   -1.0946    0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9342   -1.0548   -1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0598   -1.3565    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5780   -1.7836   -1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9508   -2.7258    0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7568    1.9118   -0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4798    2.2103    0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4126    0.7664    0.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  7  9  1  0
  9  3  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  6 15  1  0
  6 16  1  0
  6 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
M  END
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3D SDF for HMDB0040068 (2-Ethyl-4,5-dimethylthiazole)


  Mrv0541 05061311362D          

  9  9  0  0  0  0            999 V2000
   -1.1501   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040068

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=NC(C)=C(C)S1

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NS/c1-4-7-8-5(2)6(3)9-7/h4H2,1-3H3

> <INCHI_KEY>
BVOKJOZBJOWZNJ-UHFFFAOYSA-N

> <FORMULA>
C7H11NS

> <MOLECULAR_WEIGHT>
141.234

> <EXACT_MASS>
141.061220047

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.275033842088057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethyl-4,5-dimethyl-1,3-thiazole

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.2328701523333336

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.8660813907993283

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
39.9818

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethyl-4,5-dimethyl-1,3-thiazole

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0040068 (2-Ethyl-4,5-dimethylthiazole)

HMDB0040068
     RDKit          3D
2-Ethyl-4,5-dimethylthiazole
 20 20  0  0  0  0  0  0  0  0999 V2000
    3.2578    0.8531   -0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242   -0.5179   -0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325   -0.2985   -0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1419   -1.1456   -0.2139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883   -0.7473   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2524   -1.7193   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3106    0.6006   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5718    1.3801    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2848    1.2010    0.0238 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3213    0.7767    0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6946    1.3778    0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1286    1.3663   -1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9409   -1.0946    0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9342   -1.0548   -1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0598   -1.3565    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5780   -1.7836   -1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9508   -2.7258    0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7568    1.9118   -0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4798    2.2103    0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4126    0.7664    0.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  7  9  1  0
  9  3  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  6 15  1  0
  6 16  1  0
  6 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
M  END
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PDB for HMDB0040068 (2-Ethyl-4,5-dimethylthiazole)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.147  -1.375   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.770   1.651   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM    9  S   UNK     0      -0.186   1.175   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    6    8                                                  
CONECT    6    3    5    9                                                  
CONECT    7    4    8    9                                                  
CONECT    8    5    7                                                       
CONECT    9    6    7                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0040068 (2-Ethyl-4,5-dimethylthiazole)

COMPND    HMDB0040068
HETATM    1  C1  UNL     1       3.258   0.853  -0.076  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.624  -0.518  -0.203  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.132  -0.299  -0.148  1.00  0.00           C  
HETATM    4  N1  UNL     1       0.142  -1.146  -0.214  1.00  0.00           N  
HETATM    5  C4  UNL     1      -1.088  -0.747  -0.147  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.252  -1.719  -0.221  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.311   0.601  -0.004  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.572   1.380   0.104  1.00  0.00           C  
HETATM    9  S1  UNL     1       0.285   1.201   0.024  1.00  0.00           S  
HETATM   10  H1  UNL     1       4.321   0.777   0.183  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.695   1.378   0.738  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.129   1.366  -1.047  1.00  0.00           H  
HETATM   13  H4  UNL     1       2.941  -1.095   0.704  1.00  0.00           H  
HETATM   14  H5  UNL     1       2.934  -1.055  -1.094  1.00  0.00           H  
HETATM   15  H6  UNL     1      -3.060  -1.357   0.463  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.578  -1.784  -1.274  1.00  0.00           H  
HETATM   17  H8  UNL     1      -1.951  -2.726   0.122  1.00  0.00           H  
HETATM   18  H9  UNL     1      -2.757   1.912  -0.866  1.00  0.00           H  
HETATM   19  H10 UNL     1      -2.480   2.210   0.863  1.00  0.00           H  
HETATM   20  H11 UNL     1      -3.413   0.766   0.434  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4    4    9
CONECT    4    5
CONECT    5    6    7    7
CONECT    6   15   16   17
CONECT    7    8    9
CONECT    8   18   19   20
END
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SMILES for HMDB0040068 (2-Ethyl-4,5-dimethylthiazole)

CCC1=NC(C)=C(C)S1
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INCHI for HMDB0040068 (2-Ethyl-4,5-dimethylthiazole)

InChI=1S/C7H11NS/c1-4-7-8-5(2)6(3)9-7/h4H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Ethyl-4,5-dimethyl-1,3-thiazoleHMDB
4,5-Dimethyl-2-ethylthiazoleHMDB
9-Aminoacridine HCL H2OHMDB
9-Aminoacridine hydrochloride hydrateHMDB
9-Aminoacridine hydrochloride monohydrateHMDB
9-Aminoacridine, monohydrochloride, monohydrateHMDB
Acridin-9-amine hydrochloride hydrateHMDB
Acridin-9-ylamineHMDB
Chemical FormulaC7H11NS
Average Molecular Weight141.234
Monoisotopic Molecular Weight141.061220047
IUPAC Name2-ethyl-4,5-dimethyl-1,3-thiazole
Traditional Name2-ethyl-4,5-dimethyl-1,3-thiazole
CAS Registry Number873-64-3
SMILES
CCC1=NC(C)=C(C)S1
InChI Identifier
InChI=1S/C7H11NS/c1-4-7-8-5(2)6(3)9-7/h4H2,1-3H3
InChI KeyBVOKJOZBJOWZNJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. 2,4,5-Trisubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct Parent2,4,5-trisubstituted thiazoles
Alternative Parents
Substituents
  • 2,4,5-trisubstituted 1,3-thiazole
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.63 g/LALOGPS
logP2.8ALOGPS
logP2.23ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)3.87ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity39.98 m³·mol⁻¹ChemAxon
Polarizability16.28 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+129.76231661259
DarkChem[M-H]-127.38931661259
DeepCCS[M+H]+137.69130932474
DeepCCS[M-H]-135.10930932474
DeepCCS[M-2H]-171.49830932474
DeepCCS[M+Na]+146.63430932474
AllCCS[M+H]+127.632859911
AllCCS[M+H-H2O]+123.132859911
AllCCS[M+NH4]+131.732859911
AllCCS[M+Na]+132.932859911
AllCCS[M-H]-130.132859911
AllCCS[M+Na-2H]-132.432859911
AllCCS[M+HCOO]-134.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. 3.74 minutes32390414
Predicted by Siyang on May 30, 202213.1832 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20220.98 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid35.6 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1129.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid492.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid177.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid297.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid81.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid299.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid422.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)92.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1001.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid336.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1200.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid307.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid239.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate414.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA429.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water152.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Ethyl-4,5-dimethylthiazoleCCC1=NC(C)=C(C)S11420.4Standard polar33892256
2-Ethyl-4,5-dimethylthiazoleCCC1=NC(C)=C(C)S11050.4Standard non polar33892256
2-Ethyl-4,5-dimethylthiazoleCCC1=NC(C)=C(C)S11061.9Semi standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019755
KNApSAcK IDNot Available
Chemspider ID456107
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound522877
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .