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

C12H9BrFNO2S — CID 86713863

IUPACethyl 2-(5-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2cc(Br)ccc2F)n1
InChIInChI=1S/C12H9BrFNO2S/c1-2-17-12(16)10-6-18-11(15-10)8-5-7(13)3-4-9(8)14/h3-6H,2H2,1H3
InChIKeyUGZYBUKBMKLHNP-UHFFFAOYSA-N
MW330.18 g/mol
LogP3.89
Rot. Bonds3

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

ethyl 2-(5-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate (PubChem CID 86713863) has the molecular formula C12H9BrFNO2S and a molecular weight of 330.18 g/mol. Its IUPAC name is ethyl 2-(5-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(5-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate
PubChem CID86713863
Molecular FormulaC12H9BrFNO2S
Molecular Weight330.18 g/mol
Exact Mass328.95
IUPAC Nameethyl 2-(5-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2cc(Br)ccc2F)n1
InChIInChI=1S/C12H9BrFNO2S/c1-2-17-12(16)10-6-18-11(15-10)8-5-7(13)3-4-9(8)14/h3-6H,2H2,1H3
InChIKeyUGZYBUKBMKLHNP-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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(5-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate (CID 86713863) is ethyl 2-(5-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(5-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(5-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-c2cc(Br)ccc2F)n1.
What is the InChIKey of ethyl 2-(5-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is UGZYBUKBMKLHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFNO2S/c1-2-17-12(16)10-6-18-11(15-10)8-5-7(13)3-4-9(8)14/h3-6H,2H2,1H3.
What are the key properties of ethyl 2-(5-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate?
ethyl 2-(5-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-(5-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 86713863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).