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4454-63-1 molecular structure
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2-chloro-N-(1,3,4-thiadiazol-2-yl)acetamide

ChemBase ID: 13887
Molecular Formular: C4H4ClN3OS
Molecular Mass: 177.61206
Monoisotopic Mass: 176.97636044
SMILES and InChIs

SMILES:
c1(scnn1)NC(=O)CCl
Canonical SMILES:
ClCC(=O)Nc1nncs1
InChI:
InChI=1S/C4H4ClN3OS/c5-1-3(9)7-4-8-6-2-10-4/h2H,1H2,(H,7,8,9)
InChIKey:
ZQMRUOLNPQGIHY-UHFFFAOYSA-N

Cite this record

CBID:13887 http://www.chembase.cn/molecule-13887.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N-(1,3,4-thiadiazol-2-yl)acetamide
IUPAC Traditional name
2-chloro-N-(1,3,4-thiadiazol-2-yl)acetamide
Synonyms
2-Chloro-N-[1,3,4]thiadiazol-2-yl-acetamide
2-chloro-N-1,3,4-thiadiazol-2-ylacetamide
CAS Number
4454-63-1
MDL Number
MFCD00500777
PubChem SID
160977194
PubChem CID
326469

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 326469 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.201102  H Acceptors
H Donor LogD (pH = 5.5) 0.20758757 
LogD (pH = 7.4) 0.20694426  Log P 0.20759608 
Molar Refractivity 40.4787 cm3 Polarizability 14.238009 Å3
Polar Surface Area 54.88 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
233 - 235°C expand Show data source
Hydrophobicity(logP)
0.143 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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