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869951-10-0 molecular structure
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methyl 2-[2-(2-chloroacetamido)-1,3-thiazol-5-yl]acetate

ChemBase ID: 18315
Molecular Formular: C8H9ClN2O3S
Molecular Mass: 248.68666
Monoisotopic Mass: 248.00224084
SMILES and InChIs

SMILES:
c1(ncc(s1)CC(=O)OC)NC(=O)CCl
Canonical SMILES:
ClCC(=O)Nc1ncc(s1)CC(=O)OC
InChI:
InChI=1S/C8H9ClN2O3S/c1-14-7(13)2-5-4-10-8(15-5)11-6(12)3-9/h4H,2-3H2,1H3,(H,10,11,12)
InChIKey:
KDOOFRJSQNSJIG-UHFFFAOYSA-N

Cite this record

CBID:18315 http://www.chembase.cn/molecule-18315.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-[2-(2-chloroacetamido)-1,3-thiazol-5-yl]acetate
IUPAC Traditional name
methyl 2-[2-(2-chloroacetamido)-1,3-thiazol-5-yl]acetate
Synonyms
[2-(2-Chloro-acetylamino)-thiazol-5-yl]-acetic acid methyl ester
methyl {2-[(chloroacetyl)amino]-1,3-thiazol-5-yl}acetate
CAS Number
869951-10-0
MDL Number
MFCD04343724
PubChem SID
160981622
PubChem CID
963499

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 963499 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.597912  H Acceptors
H Donor LogD (pH = 5.5) 1.0074208 
LogD (pH = 7.4) 1.007163  Log P 1.0074246 
Molar Refractivity 56.2167 cm3 Polarizability 21.368162 Å3
Polar Surface Area 68.29 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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