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6125-33-3 molecular structure
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2-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide

ChemBase ID: 229406
Molecular Formular: C11H8ClN3O3S
Molecular Mass: 297.71752
Monoisotopic Mass: 296.99748981
SMILES and InChIs

SMILES:
c1(nc(cs1)c1cc([N+](=O)[O-])ccc1)NC(=O)CCl
Canonical SMILES:
ClCC(=O)Nc1scc(n1)c1cccc(c1)[N+](=O)[O-]
InChI:
InChI=1S/C11H8ClN3O3S/c12-5-10(16)14-11-13-9(6-19-11)7-2-1-3-8(4-7)15(17)18/h1-4,6H,5H2,(H,13,14,16)
InChIKey:
VSELMKHRULYGHW-UHFFFAOYSA-N

Cite this record

CBID:229406 http://www.chembase.cn/molecule-229406.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
IUPAC Traditional name
2-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
Synonyms
2-Chloro-N-[4-(3-nitro-phenyl)-thiazol-2-yl]-acetamide
CAS Number
6125-33-3
MDL Number
MFCD02352314
PubChem SID
164285316
PubChem CID
2386069

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-02011 external link Add to cart Please log in.
Data Source Data ID
PubChem 2386069 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.591571  H Acceptors
H Donor LogD (pH = 5.5) 3.0643992 
LogD (pH = 7.4) 3.0641372  Log P 3.0644026 
Molar Refractivity 72.4448 cm3 Polarizability 27.728586 Å3
Polar Surface Area 87.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.869 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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