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Showing NP-Card for 2-Acetyl-4,5-dihydrothiazole (NP0047672)

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Record Information
Version2.0
Created at2022-03-17 20:44:01 UTC
Updated at2022-03-17 20:44:01 UTC
NP-MRD IDNP0047672
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Acetyl-4,5-dihydrothiazole
Description2-Acetyl-4,5-dihydrothiazole, also known as 2-acetylthiazoline or 2-thiazoline, 2-acetyl, belongs to the class of organic compounds known as thiazolines. These are heterocyclic compounds containing a five-member unsaturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms. 2-Acetyl-4,5-dihydrothiazole is a moderately basic compound (based on its pKa). 2-Acetyl-4,5-dihydrothiazole is a bread, chip, and corn tasting compound. Outside of the human body, 2-Acetyl-4,5-dihydrothiazole has been detected, but not quantified in, alcoholic beverages. This could make 2-acetyl-4,5-dihydrothiazole a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047672 (2-Acetyl-4,5-dihydrothiazole)


  Mrv0541 05061307112D          

  8  8  0  0  0  0            999 V2000
    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
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  2  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
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3D MOL for NP0047672 (2-Acetyl-4,5-dihydrothiazole)

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3D SDF for NP0047672 (2-Acetyl-4,5-dihydrothiazole)

  Mrv0541 05061307112D          

  8  8  0  0  0  0            999 V2000
    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
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  2  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047672

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)C1=NCCS1

> <INCHI_IDENTIFIER>
InChI=1S/C5H7NOS/c1-4(7)5-6-2-3-8-5/h2-3H2,1H3

> <INCHI_KEY>
FZOZFDAMVVEZSJ-UHFFFAOYSA-N

> <FORMULA>
C5H7NOS

> <MOLECULAR_WEIGHT>
129.18

> <EXACT_MASS>
129.024834541

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.87964924613872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4,5-dihydro-1,3-thiazol-2-yl)ethan-1-one

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
1.004858061

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.381740023796716

> <JCHEM_PKA_STRONGEST_BASIC>
2.3722765625041187

> <JCHEM_POLAR_SURFACE_AREA>
29.43

> <JCHEM_REFRACTIVITY>
34.2425

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4,5-dihydro-1,3-thiazol-2-yl)ethanone

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0047672 (2-Acetyl-4,5-dihydrothiazole)
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PDB for NP0047672 (2-Acetyl-4,5-dihydrothiazole)
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   4.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0       2.306   1.175   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    3    6                                                       
CONECT    3    2    8                                                       
CONECT    4    1    5    7                                                  
CONECT    5    4    6    8                                                  
CONECT    6    2    5                                                       
CONECT    7    4                                                            
CONECT    8    3    5                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END

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3D PDB for NP0047672 (2-Acetyl-4,5-dihydrothiazole)
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SMILES for NP0047672 (2-Acetyl-4,5-dihydrothiazole)
CC(=O)C1=NCCS1
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INCHI for NP0047672 (2-Acetyl-4,5-dihydrothiazole)
InChI=1S/C5H7NOS/c1-4(7)5-6-2-3-8-5/h2-3H2,1H3
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Synonyms
ValueSource
1-(4,5-Dihydro-1,3-thiazol-2-yl)ethanoneHMDB
1-(4,5-Dihydro-2-thiazolyl)-ethanoneHMDB
1-(4,5-Dihydro-2-thiazolyl)ethanone, 9ciHMDB
2-Acetyl-2-thiazolineHMDB
2-AcetylthiazolineHMDB
2-Thiazoline, 2-acetylHMDB
AcetylthiazolineHMDB
FEMA 3817HMDB
Methyl 2-thiazolin-2-yl ketone, 8ciHMDB
Chemical FormulaC5H7NOS
Average Mass129.1800 Da
Monoisotopic Mass129.02483 Da
IUPAC Name1-(4,5-dihydro-1,3-thiazol-2-yl)ethan-1-one
Traditional Name1-(4,5-dihydro-1,3-thiazol-2-yl)ethanone
CAS Registry Number29926-41-8
SMILES
CC(=O)C1=NCCS1
InChI Identifier
InChI=1S/C5H7NOS/c1-4(7)5-6-2-3-8-5/h2-3H2,1H3
InChI KeyFZOZFDAMVVEZSJ-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 thiazolines. These are heterocyclic compounds containing a five-member unsaturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassAzolines  
Sub ClassThiazolines  
Direct ParentThiazolines  
Alternative Parents
Substituents
  • Meta-thiazoline
    • 

  • Ketone
    • 

  • Azacycle
    • 

  • Organic 1,3-dipolar compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic 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
logP0.53ALOGPS
logP1ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)18.38ChemAxon
pKa (Strongest Basic)2.37ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.43 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity34.24 m³·mol⁻¹ChemAxon
Polarizability12.88 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0033561  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011630  
KNApSAcK IDNot Available
Chemspider ID147905  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound169110  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available