Home > Compound List > Compound details
MFCD01313346 molecular structure
click picture or here to close

ethyl 2-(3,5-dibromophenyl)-1,3-thiazole-4-carboxylate

ChemBase ID: 73518
Molecular Formular: C12H9Br2NO2S
Molecular Mass: 391.07836
Monoisotopic Mass: 388.87207353
SMILES and InChIs

SMILES:
n1c(c2cc(cc(c2)Br)Br)scc1C(=O)OCC
Canonical SMILES:
CCOC(=O)c1csc(n1)c1cc(Br)cc(c1)Br
InChI:
InChI=1S/C12H9Br2NO2S/c1-2-17-12(16)10-6-18-11(15-10)7-3-8(13)5-9(14)4-7/h3-6H,2H2,1H3
InChIKey:
OFWMLVYVJATYNS-UHFFFAOYSA-N

Cite this record

CBID:73518 http://www.chembase.cn/molecule-73518.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-(3,5-dibromophenyl)-1,3-thiazole-4-carboxylate
IUPAC Traditional name
ethyl 2-(3,5-dibromophenyl)-1,3-thiazole-4-carboxylate
Synonyms
Ethyl 2-(3,5-dibromophenyl)-1,3-thiazole-4-carboxylate tech
MDL Number
MFCD01313346
PubChem SID
162038437
PubChem CID
2737437

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR016159 external link Add to cart Please log in.
Data Source Data ID
PubChem 2737437 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Molar Refractivity 88.0155 cm3 Polarizability 30.504688 Å3
Polar Surface Area 39.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) 4.7404485 
LogD (pH = 7.4) 4.7404494  Log P 4.7404494 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Melting Point
142-143°C 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