ethyl 2-(4,5-dibromothiophen-2-yl)-4-methyl-1,3-oxazole-5-carboxylate

C11H9Br2NO3S — CID 80538117

IUPACethyl 2-(4,5-dibromothiophen-2-yl)-4-methyl-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1oc(-c2cc(Br)c(Br)s2)nc1C
InChIInChI=1S/C11H9Br2NO3S/c1-3-16-11(15)8-5(2)14-10(17-8)7-4-6(12)9(13)18-7/h4H,3H2,1-2H3
InChIKeyQAUKCBAURZZLJR-UHFFFAOYSA-N
MW395.07 g/mol
LogP4.41
Rot. Bonds3

About ethyl 2-(4,5-dibromothiophen-2-yl)-4-methyl-1,3-oxazole-5-carboxylate

ethyl 2-(4,5-dibromothiophen-2-yl)-4-methyl-1,3-oxazole-5-carboxylate (PubChem CID 80538117) has the molecular formula C11H9Br2NO3S and a molecular weight of 395.07 g/mol. Its IUPAC name is ethyl 2-(4,5-dibromothiophen-2-yl)-4-methyl-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4,5-dibromothiophen-2-yl)-4-methyl-1,3-oxazole-5-carboxylate
PubChem CID80538117
Molecular FormulaC11H9Br2NO3S
Molecular Weight395.07 g/mol
Exact Mass392.87
IUPAC Nameethyl 2-(4,5-dibromothiophen-2-yl)-4-methyl-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1oc(-c2cc(Br)c(Br)s2)nc1C
InChIInChI=1S/C11H9Br2NO3S/c1-3-16-11(15)8-5(2)14-10(17-8)7-4-6(12)9(13)18-7/h4H,3H2,1-2H3
InChIKeyQAUKCBAURZZLJR-UHFFFAOYSA-N
XLogP4.41
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.07
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,5-dibromothiophen-2-yl)-4-methyl-1,3-oxazole-5-carboxylate?
The IUPAC name of ethyl 2-(4,5-dibromothiophen-2-yl)-4-methyl-1,3-oxazole-5-carboxylate (CID 80538117) is ethyl 2-(4,5-dibromothiophen-2-yl)-4-methyl-1,3-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(4,5-dibromothiophen-2-yl)-4-methyl-1,3-oxazole-5-carboxylate?
The canonical SMILES for ethyl 2-(4,5-dibromothiophen-2-yl)-4-methyl-1,3-oxazole-5-carboxylate is CCOC(=O)c1oc(-c2cc(Br)c(Br)s2)nc1C.
What is the InChIKey of ethyl 2-(4,5-dibromothiophen-2-yl)-4-methyl-1,3-oxazole-5-carboxylate?
The InChIKey is QAUKCBAURZZLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Br2NO3S/c1-3-16-11(15)8-5(2)14-10(17-8)7-4-6(12)9(13)18-7/h4H,3H2,1-2H3.
What are the key properties of ethyl 2-(4,5-dibromothiophen-2-yl)-4-methyl-1,3-oxazole-5-carboxylate?
ethyl 2-(4,5-dibromothiophen-2-yl)-4-methyl-1,3-oxazole-5-carboxylate has a molecular weight of 395.07 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,5-dibromothiophen-2-yl)-4-methyl-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 80538117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).