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Showing NP-Card for 2-Propanoylthiazole (NP0337553)

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Record Information
Version2.0
Created at2024-09-11 11:21:25 UTC
Updated at2024-09-11 11:21:26 UTC
NP-MRD IDNP0337553
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Propanoylthiazole
Description2-Propanoylthiazole, also known as fema 3611, belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 2-Propanoylthiazole is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Propanoylthiazole is a bread, cereal, and nutty tasting compound. Outside of the human body, 2-Propanoylthiazole has been detected, but not quantified in, fats and oils and green vegetables. This could make 2-propanoylthiazole a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337553 (2-Propanoylthiazole)


  Mrv0541 05061309362D          

  9  9  0  0  0  0            999 V2000
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    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 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
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  2  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
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3D MOL for NP0337553 (2-Propanoylthiazole)

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3D SDF for NP0337553 (2-Propanoylthiazole)

  Mrv0541 05061309362D          

  9  9  0  0  0  0            999 V2000
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    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 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
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  2  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337553

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)C1=NC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C6H7NOS/c1-2-5(8)6-7-3-4-9-6/h3-4H,2H2,1H3

> <INCHI_KEY>
TYRAENAWSLPSLW-UHFFFAOYSA-N

> <FORMULA>
C6H7NOS

> <MOLECULAR_WEIGHT>
141.191

> <EXACT_MASS>
141.024834541

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.246065089227457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
1.2677668493333332

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.398421373082247

> <JCHEM_PKA_STRONGEST_BASIC>
0.5973827865397671

> <JCHEM_POLAR_SURFACE_AREA>
29.96

> <JCHEM_REFRACTIVITY>
35.7733

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiazole, 2-propionyl-

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337553 (2-Propanoylthiazole)
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PDB for NP0337553 (2-Propanoylthiazole)
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       2.393   5.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   3.620   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  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0       2.306   1.175   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    5                                                       
CONECT    3    4    7                                                       
CONECT    4    3    9                                                       
CONECT    5    2    6    8                                                  
CONECT    6    5    7    9                                                  
CONECT    7    3    6                                                       
CONECT    8    5                                                            
CONECT    9    4    6                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for NP0337553 (2-Propanoylthiazole)
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SMILES for NP0337553 (2-Propanoylthiazole)
CCC(=O)C1=NC=CS1
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INCHI for NP0337553 (2-Propanoylthiazole)
InChI=1S/C6H7NOS/c1-2-5(8)6-7-3-4-9-6/h3-4H,2H2,1H3
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Synonyms
ValueSource
1-(2-Thiazolyl)-1-propanoneHMDB
1-(2-Thiazolyl)-1-propanone, 9ciHMDB
2-(1-Propanonyl)thiazoleHMDB
2-Propanoyl-thiazoleHMDB
2-Propionyl thiazoleHMDB
2-Propionyl-thiazoleHMDB
2-PropionylthiazolHMDB
2-PropionylthiazoleHMDB
2-Thiazolyl-1-propanoneHMDB
Ethyl 2-thiazolyl ketoneHMDB
FEMA 3611HMDB
Thiazole, 2-(1-oxopropyl)HMDB
Chemical FormulaC6H7NOS
Average Mass141.1910 Da
Monoisotopic Mass141.02483 Da
IUPAC Name1-(1,3-thiazol-2-yl)propan-1-one
Traditional Namethiazole, 2-propionyl-
CAS Registry NumberNot Available
SMILES
CCC(=O)C1=NC=CS1
InChI Identifier
InChI=1S/C6H7NOS/c1-2-5(8)6-7-3-4-9-6/h3-4H,2H2,1H3
InChI KeyTYRAENAWSLPSLW-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 aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentAryl alkyl ketones  
Alternative Parents
Substituents
  • Aryl alkyl ketone
    • 

  • Heteroaromatic compound
    • 

  • Thiazole
    • 

  • Azole
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP1.05ALOGPS
logP1.27ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)14.4ChemAxon
pKa (Strongest Basic)0.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.96 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity35.77 m³·mol⁻¹ChemAxon
Polarizability14.25 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0037168  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016164  
KNApSAcK IDNot Available
Chemspider ID58779  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound65288  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available