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Showing NP-Card for 5-Acetyl-2,4-dimethylthiazole (NP0337028)

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Record Information
Version2.0
Created at2024-09-11 08:57:23 UTC
Updated at2024-09-11 08:57:23 UTC
NP-MRD IDNP0337028
Secondary Accession NumbersNone
Natural Product Identification
Common Name5-Acetyl-2,4-dimethylthiazole
Description5-Acetyl-2,4-dimethylthiazole, also known as 2,4-dimethyl-5-acetylthiazole or fema 3267, 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. 5-Acetyl-2,4-dimethylthiazole is a moderately basic compound (based on its pKa). 5-Acetyl-2,4-dimethylthiazole is a boiled meat, meaty, and nutty tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337028 (5-Acetyl-2,4-dimethylthiazole)


  Mrv0541 05061312422D          

 10 10  0  0  0  0            999 V2000
    2.0198    0.8843    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
   -0.3297   -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    1.9393    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
    0.5678    1.1143    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
   -0.1467    2.3518    0.0000 O   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
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
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3D MOL for NP0337028 (5-Acetyl-2,4-dimethylthiazole)

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3D SDF for NP0337028 (5-Acetyl-2,4-dimethylthiazole)

  Mrv0541 05061312422D          

 10 10  0  0  0  0            999 V2000
    2.0198    0.8843    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
   -0.3297   -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    1.9393    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
    0.5678    1.1143    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
   -0.1467    2.3518    0.0000 O   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
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337028

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)C1=C(C)N=C(C)S1

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NOS/c1-4-7(5(2)9)10-6(3)8-4/h1-3H3

> <INCHI_KEY>
BLQOKWQUTLNKON-UHFFFAOYSA-N

> <FORMULA>
C7H9NOS

> <MOLECULAR_WEIGHT>
155.217

> <EXACT_MASS>
155.040484605

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.373995783681863

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(dimethyl-1,3-thiazol-5-yl)ethan-1-one

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
0.5765604346666668

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.884942801421424

> <JCHEM_PKA_STRONGEST_BASIC>
1.9413345008810827

> <JCHEM_POLAR_SURFACE_AREA>
29.96

> <JCHEM_REFRACTIVITY>
40.48550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(dimethyl-1,3-thiazol-5-yl)ethanone

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337028 (5-Acetyl-2,4-dimethylthiazole)
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PDB for NP0337028 (5-Acetyl-2,4-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       3.770   1.651   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      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.306   1.175   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       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.060   2.080   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  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
HETATM   10  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    8                                                  
CONECT    5    2    7    9                                                  
CONECT    6    3    8   10                                                  
CONECT    7    4    5   10                                                  
CONECT    8    4    6                                                       
CONECT    9    5                                                            
CONECT   10    6    7                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0337028 (5-Acetyl-2,4-dimethylthiazole)
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SMILES for NP0337028 (5-Acetyl-2,4-dimethylthiazole)
CC(=O)C1=C(C)N=C(C)S1
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INCHI for NP0337028 (5-Acetyl-2,4-dimethylthiazole)
InChI=1S/C7H9NOS/c1-4-7(5(2)9)10-6(3)8-4/h1-3H3
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Synonyms
ValueSource
1-(2,4-Dimethyl-1,3-thiazol-5-yl)ethanoneHMDB
1-(2,4-Dimethyl-5-thiazolyl)-ethanoneHMDB
1-(2,4-Dimethyl-5-thiazolyl)ethanoneHMDB
1-(2,4-Dimethyl-5-thiazolyl)ethanone, 9ciHMDB
1-(2,4-Dimethylthiazol-5-yl)ethan-1-oneHMDB
2,4-Dimethyl-5-acetylthiazoleHMDB
2,4-Dimethyl-5-thiazolyl methyl ketoneHMDB
2,4-Dimethyl-5-thiazoyl methyl ketoneHMDB
5-Acetyl-2,4-dimethyltriazoleHMDB
FEMA 3267HMDB
Ketone, 2,4-dimethyl-5-thiazolyl methylHMDB
Thiazole, 5-acetyl-2,4-dimethylHMDB
Chemical FormulaC7H9NOS
Average Mass155.2170 Da
Monoisotopic Mass155.04048 Da
IUPAC Name1-(dimethyl-1,3-thiazol-5-yl)ethan-1-one
Traditional Name1-(dimethyl-1,3-thiazol-5-yl)ethanone
CAS Registry NumberNot Available
SMILES
CC(=O)C1=C(C)N=C(C)S1
InChI Identifier
InChI=1S/C7H9NOS/c1-4-7(5(2)9)10-6(3)8-4/h1-3H3
InChI KeyBLQOKWQUTLNKON-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 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
  • Aryl alkyl ketone
    • 

  • Aryl ketone
    • 

  • 2,4,5-trisubstituted 1,3-thiazole
    • 

  • Heteroaromatic compound
    • 

  • Ketone
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP1.57ALOGPS
logP0.58ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)14.88ChemAxon
pKa (Strongest Basic)1.94ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.96 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.49 m³·mol⁻¹ChemAxon
Polarizability16.37 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0041484  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB021449  
KNApSAcK IDNot Available
Chemspider ID454346  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound520888  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available