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

C7H5BrF3NO2S — CID 13282759

IUPACethyl 2-bromo-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Br)nc1C(F)(F)F
InChIInChI=1S/C7H5BrF3NO2S/c1-2-14-5(13)3-4(7(9,10)11)12-6(8)15-3/h2H2,1H3
InChIKeyXPAISTXWPBHIMZ-UHFFFAOYSA-N
MW304.09 g/mol
LogP3.10
Rot. Bonds2

About ethyl 2-bromo-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

ethyl 2-bromo-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (PubChem CID 13282759) has the molecular formula C7H5BrF3NO2S and a molecular weight of 304.09 g/mol. Its IUPAC name is ethyl 2-bromo-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-bromo-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
PubChem CID13282759
Molecular FormulaC7H5BrF3NO2S
Molecular Weight304.09 g/mol
Exact Mass302.92
IUPAC Nameethyl 2-bromo-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Br)nc1C(F)(F)F
InChIInChI=1S/C7H5BrF3NO2S/c1-2-14-5(13)3-4(7(9,10)11)12-6(8)15-3/h2H2,1H3
InChIKeyXPAISTXWPBHIMZ-UHFFFAOYSA-N
XLogP3.10
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.09
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-bromo-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (CID 13282759) is ethyl 2-bromo-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-bromo-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-bromo-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Br)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-bromo-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is XPAISTXWPBHIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrF3NO2S/c1-2-14-5(13)3-4(7(9,10)11)12-6(8)15-3/h2H2,1H3.
What are the key properties of ethyl 2-bromo-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
ethyl 2-bromo-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 304.09 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 13282759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).