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53159-71-0 molecular structure
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1-(2-amino-1,3-thiazol-5-yl)ethan-1-one

ChemBase ID: 78142
Molecular Formular: C5H6N2OS
Molecular Mass: 142.17894
Monoisotopic Mass: 142.02008382
SMILES and InChIs

SMILES:
s1c(cnc1N)C(=O)C
Canonical SMILES:
CC(=O)c1cnc(s1)N
InChI:
InChI=1S/C5H6N2OS/c1-3(8)4-2-7-5(6)9-4/h2H,1H3,(H2,6,7)
InChIKey:
XJKIEXPVXXFORX-UHFFFAOYSA-N

Cite this record

CBID:78142 http://www.chembase.cn/molecule-78142.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-amino-1,3-thiazol-5-yl)ethan-1-one
IUPAC Traditional name
1-(2-amino-1,3-thiazol-5-yl)ethanone
Synonyms
1-(2-Amino-1,3-thiazol-5-yl)ethan-1-one
5-Acetyl-2-amino-1,3-thiazole
1-(2-AMINO-1,3-THIAZOL-5-YL)ETHAN-1-ONE
CAS Number
53159-71-0
PubChem SID
162042958
PubChem CID
13130946

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13130946 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polar Surface Area 55.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 14.837202 
H Acceptors H Donor
LogD (pH = 5.5) 0.17332871  LogD (pH = 7.4) 0.1773974 
Log P 0.17744958  Molar Refractivity 35.627 cm3
Polarizability 13.070862 Å3

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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