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Showing NP-Card for 5-(2-Hydroxyethyl)-4-methylthiazole acetate (NP0338257)

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Record Information
Version2.0
Created at2024-09-11 14:37:06 UTC
Updated at2024-09-11 14:37:06 UTC
NP-MRD IDNP0338257
Secondary Accession NumbersNone
Natural Product Identification
Common Name5-(2-Hydroxyethyl)-4-methylthiazole acetate
Description5-(2-Hydroxyethyl)-4-methylthiazole acetate, also known as 4-methyl-5-thiazoleethanol acetate or 5-thiazoleethanol, 4-methyl-, 5-acetate, belongs to the class of organic compounds known as 4,5-disubstituted thiazoles. 4,5-Disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 4 and 5 only. 5-(2-Hydroxyethyl)-4-methylthiazole acetate is a moderately basic compound (based on its pKa). 5-(2-Hydroxyethyl)-4-methylthiazole acetate is a beef gravey, beef juice, and meaty tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338257 (5-(2-Hydroxyethyl)-4-methylthiazole acetate)


  Mrv0541 05061306502D          

 12 12  0  0  0  0            999 V2000
    0.9444    0.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881    1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314    1.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756    1.0441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755    1.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610    2.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361    2.3716    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  5  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
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3D MOL for NP0338257 (5-(2-Hydroxyethyl)-4-methylthiazole acetate)

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3D SDF for NP0338257 (5-(2-Hydroxyethyl)-4-methylthiazole acetate)

  Mrv0541 05061306502D          

 12 12  0  0  0  0            999 V2000
    0.9444    0.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881    1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314    1.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756    1.0441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755    1.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610    2.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361    2.3716    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  5  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338257

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OCCC1=C(C)N=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO2S/c1-6-8(12-5-9-6)3-4-11-7(2)10/h5H,3-4H2,1-2H3

> <INCHI_KEY>
CRTCWNPLKVVXIX-UHFFFAOYSA-N

> <FORMULA>
C8H11NO2S

> <MOLECULAR_WEIGHT>
185.243

> <EXACT_MASS>
185.051049291

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.15310349616727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-methyl-1,3-thiazol-5-yl)ethyl acetate

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
0.8582850333333338

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.5175128892418193

> <JCHEM_POLAR_SURFACE_AREA>
39.19

> <JCHEM_REFRACTIVITY>
46.4748

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-methyl-1,3-thiazol-5-yl)ethyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338257 (5-(2-Hydroxyethyl)-4-methylthiazole acetate)
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PDB for NP0338257 (5-(2-Hydroxyethyl)-4-methylthiazole acetate)
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       1.763   1.239   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.448   4.571   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.113   4.571   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.447   3.801   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.658   3.283   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.619   2.269   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.114   3.801   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.780   3.801   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -0.888   1.949   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       6.114   2.261   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.781   4.571   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0      -0.627   4.427   0.000  0.00  0.00           S+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3    4    8                                                       
CONECT    4    3   11                                                       
CONECT    5    9   12                                                       
CONECT    6    1    8    9                                                  
CONECT    7    2   10   11                                                  
CONECT    8    3    6   12                                                  
CONECT    9    5    6                                                       
CONECT   10    7                                                            
CONECT   11    4    7                                                       
CONECT   12    5    8                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0338257 (5-(2-Hydroxyethyl)-4-methylthiazole acetate)
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SMILES for NP0338257 (5-(2-Hydroxyethyl)-4-methylthiazole acetate)
CC(=O)OCCC1=C(C)N=CS1
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INCHI for NP0338257 (5-(2-Hydroxyethyl)-4-methylthiazole acetate)
InChI=1S/C8H11NO2S/c1-6-8(12-5-9-6)3-4-11-7(2)10/h5H,3-4H2,1-2H3
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Synonyms
ValueSource
5-(2-Hydroxyethyl)-4-methylthiazole acetic acidGenerator
2-(4-Methyl-1,3-thiazol-5-yl)ethyl acetateHMDB
2-(4-Methyl-5-thiazolyl)ethyl acetateHMDB
2-(4-Methylthiazol-5-yl)ethyl acetateHMDB
4-Methyl-5-(2-acetoxyethyl)thiazoleHMDB
4-Methyl-5-(2-hydroxyethyl)thiazole acetateHMDB
4-Methyl-5-(beta-acetoxyethyl)thiazoleHMDB
4-Methyl-5-thiazoleethanol acetateHMDB
4-Methyl-5-thiazolylethanol acetateHMDB
4-Methyl-5-thiazolylethyl acetateHMDB
5-(2-Acetoxyethyl)-4-methylthiazoleHMDB
5-Thiazoleethanol, 4-methyl-, 5-acetateHMDB
5-Thiazoleethanol, 4-methyl-, acetateHMDB
5-Thiazoleethanol, 4-methyl-, acetate (ester)HMDB
5-Thiazoleethanol, 4-methyl-, acetate esterHMDB
FEMA 3205HMDB
Sulfurol acetateHMDB
2-(4-Methyl-1,3-thiazol-5-yl)ethyl acetic acidGenerator
Chemical FormulaC8H11NO2S
Average Mass185.2430 Da
Monoisotopic Mass185.05105 Da
IUPAC Name2-(4-methyl-1,3-thiazol-5-yl)ethyl acetate
Traditional Name2-(4-methyl-1,3-thiazol-5-yl)ethyl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)OCCC1=C(C)N=CS1
InChI Identifier
InChI=1S/C8H11NO2S/c1-6-8(12-5-9-6)3-4-11-7(2)10/h5H,3-4H2,1-2H3
InChI KeyCRTCWNPLKVVXIX-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 4,5-disubstituted thiazoles. 4,5-Disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 4 and 5 only.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassAzoles  
Sub ClassThiazoles  
Direct Parent4,5-disubstituted thiazoles  
Alternative Parents
Substituents
  • 4,5-disubstituted 1,3-thiazole
    • 

  • Heteroaromatic compound
    • 

  • Carboxylic acid ester
    • 

  • Azacycle
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • 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
logP1.45ALOGPS
logP0.86ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)2.52ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.19 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity46.47 m³·mol⁻¹ChemAxon
Polarizability19.15 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032986  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010975  
KNApSAcK IDNot Available
Chemspider ID55136  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61192  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available