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306935-90-0 molecular structure
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2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide

ChemBase ID: 91958
Molecular Formular: C11H9N3O3S
Molecular Mass: 263.27246
Monoisotopic Mass: 263.03646216
SMILES and InChIs

SMILES:
n1c(scc1c1ccc(cc1)[N+](=O)[O-])CC(=O)N
Canonical SMILES:
NC(=O)Cc1scc(n1)c1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C11H9N3O3S/c12-10(15)5-11-13-9(6-18-11)7-1-3-8(4-2-7)14(16)17/h1-4,6H,5H2,(H2,12,15)
InChIKey:
DIRZWLIATNEVTJ-UHFFFAOYSA-N

Cite this record

CBID:91958 http://www.chembase.cn/molecule-91958.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide
IUPAC Traditional name
2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide
Synonyms
2-[4-(4-Nitrophenyl)-1,3-thiazol-2-yl]acetamide 97%
2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CAS Number
306935-90-0
MDL Number
MFCD02180667
PubChem SID
162078656
PubChem CID
737179

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 737179 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.144898  H Acceptors
H Donor LogD (pH = 5.5) 1.8134243 
LogD (pH = 7.4) 1.8134488  Log P 1.813449 
Molar Refractivity 65.9623 cm3 Polarizability 25.844315 Å3
Polar Surface Area 101.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
202-203°C expand Show data source
Storage Warning
Irritant expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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