ethyl 2-(4-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate

C12H9BrFNO2S — CID 114905320

IUPACethyl 2-(4-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2ccc(Br)cc2F)n1
InChIInChI=1S/C12H9BrFNO2S/c1-2-17-12(16)10-6-18-11(15-10)8-4-3-7(13)5-9(8)14/h3-6H,2H2,1H3
InChIKeyWRHDXEOQWLGGSD-UHFFFAOYSA-N
MW330.18 g/mol
LogP3.89
Rot. Bonds3

About ethyl 2-(4-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate

ethyl 2-(4-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate (PubChem CID 114905320) has the molecular formula C12H9BrFNO2S and a molecular weight of 330.18 g/mol. Its IUPAC name is ethyl 2-(4-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate
PubChem CID114905320
Molecular FormulaC12H9BrFNO2S
Molecular Weight330.18 g/mol
Exact Mass328.95
IUPAC Nameethyl 2-(4-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2ccc(Br)cc2F)n1
InChIInChI=1S/C12H9BrFNO2S/c1-2-17-12(16)10-6-18-11(15-10)8-4-3-7(13)5-9(8)14/h3-6H,2H2,1H3
InChIKeyWRHDXEOQWLGGSD-UHFFFAOYSA-N
XLogP3.89
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(2-fluoro-4-hydroxyphenyl)-1,3-thiazole-4-carboxylate
CID 136938657
2-(2,4-difluorophenyl)-1,3-thiazole-4-carboxylic acid;ethyl 2-(2,4-difluorophenyl)-1,3-thiazole-4-carboxylate
CID 160576050
ethyl 2-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 115422462
ethyl 2-(2-bromo-6-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 114884535
ethyl 2-(4-bromo-2-fluorophenyl)-1,3-oxazole-4-carboxylate
CID 142682727
ethyl 2-(4-chloro-2-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 106819010
ethyl 2-[(5-bromo-2-hydroxyphenyl)methyl]-1,3-thiazole-4-carboxylate
CID 59786224
methyl 2-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 115422554
ethyl 2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxylate
CID 59345227
ethyl 2-(5-bromofuran-2-yl)-1,3-thiazole-4-carboxylate
CID 115280369
ethyl 2-(4-bromo-3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 114077100
ethyl 2-(4-bromo-2-fluorophenyl)-5-methyl-1,3-oxazole-4-carboxylate
CID 142682771

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(4-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate (CID 114905320) is ethyl 2-(4-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(4-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(4-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-c2ccc(Br)cc2F)n1.
What is the InChIKey of ethyl 2-(4-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is WRHDXEOQWLGGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFNO2S/c1-2-17-12(16)10-6-18-11(15-10)8-4-3-7(13)5-9(8)14/h3-6H,2H2,1H3.
What are the key properties of ethyl 2-(4-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate?
ethyl 2-(4-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 330.18 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 114905320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).