Home > Compound List > Compound details
886851-29-2 molecular structure
click picture or here to close

ethyl 3-(1,3-thiazol-2-yl)benzoate

ChemBase ID: 90565
Molecular Formular: C12H11NO2S
Molecular Mass: 233.28624
Monoisotopic Mass: 233.0510496
SMILES and InChIs

SMILES:
O(C(=O)c1cc(ccc1)c1nccs1)CC
Canonical SMILES:
CCOC(=O)c1cccc(c1)c1nccs1
InChI:
InChI=1S/C12H11NO2S/c1-2-15-12(14)10-5-3-4-9(8-10)11-13-6-7-16-11/h3-8H,2H2,1H3
InChIKey:
LHYDRQQHIJUWDE-UHFFFAOYSA-N

Cite this record

CBID:90565 http://www.chembase.cn/molecule-90565.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-(1,3-thiazol-2-yl)benzoate
IUPAC Traditional name
ethyl 3-(1,3-thiazol-2-yl)benzoate
Synonyms
ethyl 3-(1,3-thiazol-2-yl)benzoate
Ethyl 3-(1,3-thiazol-2-yl)benzoate 97%
CAS Number
886851-29-2
MDL Number
MFCD09064945
PubChem SID
162077362
PubChem CID
24229479

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24229479 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0166123  LogD (pH = 7.4) 3.0170877 
Log P 3.0170937  Molar Refractivity 73.1419 cm3
Polarizability 24.639475 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
50-52°C expand Show data source
Storage Warning
Harmful expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle