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MFCD02767285 molecular structure
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2-chloro-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)acetamide

ChemBase ID: 16546
Molecular Formular: C9H8ClN3OS
Molecular Mass: 241.69732
Monoisotopic Mass: 241.00766057
SMILES and InChIs

SMILES:
c12c(c(ccc1nsn2)C)NC(=O)CCl
Canonical SMILES:
Cc1ccc2c(c1NC(=O)CCl)nsn2
InChI:
InChI=1S/C9H8ClN3OS/c1-5-2-3-6-9(13-15-12-6)8(5)11-7(14)4-10/h2-3H,4H2,1H3,(H,11,14)
InChIKey:
PZFSOXXVENMMMU-UHFFFAOYSA-N

Cite this record

CBID:16546 http://www.chembase.cn/molecule-16546.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)acetamide
IUPAC Traditional name
2-chloro-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)acetamide
Synonyms
2-Chloro-N-(5-methyl-benzo[1,2,5]thiadiazol-4-yl)-acetamide
MDL Number
MFCD02767285
PubChem SID
160979853
PubChem CID
1132513

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 1132513 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.547787  H Acceptors
H Donor LogD (pH = 5.5) 2.40535 
LogD (pH = 7.4) 2.4053211  Log P 2.4053504 
Molar Refractivity 61.1978 cm3 Polarizability 23.304821 Å3
Polar Surface Area 54.88 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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