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

C9H8BrNO3S — CID 102725124

IUPAC3-(3-bromothiophen-2-yl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
SMILESCC1(C(=O)O)CC(c2sccc2Br)=NO1
InChIInChI=1S/C9H8BrNO3S/c1-9(8(12)13)4-6(11-14-9)7-5(10)2-3-15-7/h2-3H,4H2,1H3,(H,12,13)
InChIKeyTZRJRSQXIPAKIG-UHFFFAOYSA-N
MW290.14 g/mol
LogP2.48
Rot. Bonds2

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

3-(3-bromothiophen-2-yl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid (PubChem CID 102725124) has the molecular formula C9H8BrNO3S and a molecular weight of 290.14 g/mol. Its IUPAC name is 3-(3-bromothiophen-2-yl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-bromothiophen-2-yl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
PubChem CID102725124
Molecular FormulaC9H8BrNO3S
Molecular Weight290.14 g/mol
Exact Mass288.94
IUPAC Name3-(3-bromothiophen-2-yl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
SMILESCC1(C(=O)O)CC(c2sccc2Br)=NO1
InChIInChI=1S/C9H8BrNO3S/c1-9(8(12)13)4-6(11-14-9)7-5(10)2-3-15-7/h2-3H,4H2,1H3,(H,12,13)
InChIKeyTZRJRSQXIPAKIG-UHFFFAOYSA-N
XLogP2.48
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.14
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromothiophen-2-yl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(3-bromothiophen-2-yl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid (CID 102725124) is 3-(3-bromothiophen-2-yl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-bromothiophen-2-yl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(3-bromothiophen-2-yl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid is CC1(C(=O)O)CC(c2sccc2Br)=NO1.
What is the InChIKey of 3-(3-bromothiophen-2-yl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
The InChIKey is TZRJRSQXIPAKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO3S/c1-9(8(12)13)4-6(11-14-9)7-5(10)2-3-15-7/h2-3H,4H2,1H3,(H,12,13).
What are the key properties of 3-(3-bromothiophen-2-yl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
3-(3-bromothiophen-2-yl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid has a molecular weight of 290.14 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromothiophen-2-yl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 102725124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).