2-(5-bromothiophen-2-yl)-5-ethoxy-1,3-oxazole-4-carboxylic acid

C10H8BrNO4S — CID 55127513

IUPAC2-(5-bromothiophen-2-yl)-5-ethoxy-1,3-oxazole-4-carboxylic acid
SMILESCCOc1oc(-c2ccc(Br)s2)nc1C(=O)O
InChIInChI=1S/C10H8BrNO4S/c1-2-15-10-7(9(13)14)12-8(16-10)5-3-4-6(11)17-5/h3-4H,2H2,1H3,(H,13,14)
InChIKeyBAAIMAHMOYDTPA-UHFFFAOYSA-N
MW318.15 g/mol
LogP3.26
Rot. Bonds4

About 2-(5-bromothiophen-2-yl)-5-ethoxy-1,3-oxazole-4-carboxylic acid

2-(5-bromothiophen-2-yl)-5-ethoxy-1,3-oxazole-4-carboxylic acid (PubChem CID 55127513) has the molecular formula C10H8BrNO4S and a molecular weight of 318.15 g/mol. Its IUPAC name is 2-(5-bromothiophen-2-yl)-5-ethoxy-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(5-bromothiophen-2-yl)-5-ethoxy-1,3-oxazole-4-carboxylic acid
PubChem CID55127513
Molecular FormulaC10H8BrNO4S
Molecular Weight318.15 g/mol
Exact Mass316.94
IUPAC Name2-(5-bromothiophen-2-yl)-5-ethoxy-1,3-oxazole-4-carboxylic acid
SMILESCCOc1oc(-c2ccc(Br)s2)nc1C(=O)O
InChIInChI=1S/C10H8BrNO4S/c1-2-15-10-7(9(13)14)12-8(16-10)5-3-4-6(11)17-5/h3-4H,2H2,1H3,(H,13,14)
InChIKeyBAAIMAHMOYDTPA-UHFFFAOYSA-N
XLogP3.26
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.15
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromothiophen-2-yl)-5-ethoxy-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-(5-bromothiophen-2-yl)-5-ethoxy-1,3-oxazole-4-carboxylic acid (CID 55127513) is 2-(5-bromothiophen-2-yl)-5-ethoxy-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-(5-bromothiophen-2-yl)-5-ethoxy-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-(5-bromothiophen-2-yl)-5-ethoxy-1,3-oxazole-4-carboxylic acid is CCOc1oc(-c2ccc(Br)s2)nc1C(=O)O.
What is the InChIKey of 2-(5-bromothiophen-2-yl)-5-ethoxy-1,3-oxazole-4-carboxylic acid?
The InChIKey is BAAIMAHMOYDTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO4S/c1-2-15-10-7(9(13)14)12-8(16-10)5-3-4-6(11)17-5/h3-4H,2H2,1H3,(H,13,14).
What are the key properties of 2-(5-bromothiophen-2-yl)-5-ethoxy-1,3-oxazole-4-carboxylic acid?
2-(5-bromothiophen-2-yl)-5-ethoxy-1,3-oxazole-4-carboxylic acid has a molecular weight of 318.15 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromothiophen-2-yl)-5-ethoxy-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 55127513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).