[2-(5-bromothiophen-2-yl)-2-oxoethyl] 5-methyl-1,2-oxazole-3-carboxylate

C11H8BrNO4S — CID 2572725

IUPAC[2-(5-bromothiophen-2-yl)-2-oxoethyl] 5-methyl-1,2-oxazole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)c2ccc(Br)s2)no1
InChIInChI=1S/C11H8BrNO4S/c1-6-4-7(13-17-6)11(15)16-5-8(14)9-2-3-10(12)18-9/h2-4H,5H2,1H3
InChIKeyQTYRXDNEKDYHIG-UHFFFAOYSA-N
MW330.16 g/mol
LogP2.85
Rot. Bonds4

About [2-(5-bromothiophen-2-yl)-2-oxoethyl] 5-methyl-1,2-oxazole-3-carboxylate

[2-(5-bromothiophen-2-yl)-2-oxoethyl] 5-methyl-1,2-oxazole-3-carboxylate (PubChem CID 2572725) has the molecular formula C11H8BrNO4S and a molecular weight of 330.16 g/mol. Its IUPAC name is [2-(5-bromothiophen-2-yl)-2-oxoethyl] 5-methyl-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Name[2-(5-bromothiophen-2-yl)-2-oxoethyl] 5-methyl-1,2-oxazole-3-carboxylate
PubChem CID2572725
Molecular FormulaC11H8BrNO4S
Molecular Weight330.16 g/mol
Exact Mass328.94
IUPAC Name[2-(5-bromothiophen-2-yl)-2-oxoethyl] 5-methyl-1,2-oxazole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)c2ccc(Br)s2)no1
InChIInChI=1S/C11H8BrNO4S/c1-6-4-7(13-17-6)11(15)16-5-8(14)9-2-3-10(12)18-9/h2-4H,5H2,1H3
InChIKeyQTYRXDNEKDYHIG-UHFFFAOYSA-N
XLogP2.85
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.16
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 5-methyl-1,2-oxazole-3-carboxylate?
The IUPAC name of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 5-methyl-1,2-oxazole-3-carboxylate (CID 2572725) is [2-(5-bromothiophen-2-yl)-2-oxoethyl] 5-methyl-1,2-oxazole-3-carboxylate.
What is the SMILES notation for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 5-methyl-1,2-oxazole-3-carboxylate?
The canonical SMILES for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 5-methyl-1,2-oxazole-3-carboxylate is Cc1cc(C(=O)OCC(=O)c2ccc(Br)s2)no1.
What is the InChIKey of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 5-methyl-1,2-oxazole-3-carboxylate?
The InChIKey is QTYRXDNEKDYHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO4S/c1-6-4-7(13-17-6)11(15)16-5-8(14)9-2-3-10(12)18-9/h2-4H,5H2,1H3.
What are the key properties of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 5-methyl-1,2-oxazole-3-carboxylate?
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 5-methyl-1,2-oxazole-3-carboxylate has a molecular weight of 330.16 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 5-methyl-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 2572725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).