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32519-70-3 molecular structure
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N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-chloroacetamide

ChemBase ID: 234313
Molecular Formular: C8H9ClN2O2S
Molecular Mass: 232.68726
Monoisotopic Mass: 232.00732622
SMILES and InChIs

SMILES:
c1(nc(c(s1)C(=O)C)C)NC(=O)CCl
Canonical SMILES:
ClCC(=O)Nc1nc(c(s1)C(=O)C)C
InChI:
InChI=1S/C8H9ClN2O2S/c1-4-7(5(2)12)14-8(10-4)11-6(13)3-9/h3H2,1-2H3,(H,10,11,13)
InChIKey:
HBVMMWIEJRQDOO-UHFFFAOYSA-N

Cite this record

CBID:234313 http://www.chembase.cn/molecule-234313.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-chloroacetamide
IUPAC Traditional name
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-chloroacetamide
Synonyms
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-chloroacetamide
CAS Number
32519-70-3
MDL Number
MFCD05267743
PubChem SID
164290223
PubChem CID
2098040

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-09329 external link Add to cart Please log in.
Data Source Data ID
PubChem 2098040 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.5210085  H Acceptors
H Donor LogD (pH = 5.5) 0.9127959 
LogD (pH = 7.4) 0.9124877  Log P 0.9127999 
Molar Refractivity 55.1343 cm3 Polarizability 20.521538 Å3
Polar Surface Area 59.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.342 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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