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4-bromo-2-ethyl-1-oxo-1,2-thiazol-3-one

C5H6BrNO2S — CID 15963623

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-bromo-2-ethyl-1-oxo-1,2-thiazol-3-one
SMILESCCN1C(=O)C(Br)=CS1=O
InChIInChI=1S/C5H6BrNO2S/c1-2-7-5(8)4(6)3-10(7)9/h3H,2H2,1H3
InChIKeyQMQCJSRNZNOAGE-UHFFFAOYSA-N
MW224.08 g/mol
LogP0.75
Rot. Bonds1

About 4-bromo-2-ethyl-1-oxo-1,2-thiazol-3-one

4-bromo-2-ethyl-1-oxo-1,2-thiazol-3-one (PubChem CID 15963623) has the molecular formula C5H6BrNO2S and a molecular weight of 224.08 g/mol. Its IUPAC name is 4-bromo-2-ethyl-1-oxo-1,2-thiazol-3-one.

Molecular Properties

Compound Name4-bromo-2-ethyl-1-oxo-1,2-thiazol-3-one
PubChem CID15963623
Molecular FormulaC5H6BrNO2S
Molecular Weight224.08 g/mol
Exact Mass222.93
IUPAC Name4-bromo-2-ethyl-1-oxo-1,2-thiazol-3-one
SMILESCCN1C(=O)C(Br)=CS1=O
InChIInChI=1S/C5H6BrNO2S/c1-2-7-5(8)4(6)3-10(7)9/h3H,2H2,1H3
InChIKeyQMQCJSRNZNOAGE-UHFFFAOYSA-N
XLogP0.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.08
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-ethyl-1-oxo-1,2-thiazol-3-one?
The IUPAC name of 4-bromo-2-ethyl-1-oxo-1,2-thiazol-3-one (CID 15963623) is 4-bromo-2-ethyl-1-oxo-1,2-thiazol-3-one.
What is the SMILES notation for 4-bromo-2-ethyl-1-oxo-1,2-thiazol-3-one?
The canonical SMILES for 4-bromo-2-ethyl-1-oxo-1,2-thiazol-3-one is CCN1C(=O)C(Br)=CS1=O.
What is the InChIKey of 4-bromo-2-ethyl-1-oxo-1,2-thiazol-3-one?
The InChIKey is QMQCJSRNZNOAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6BrNO2S/c1-2-7-5(8)4(6)3-10(7)9/h3H,2H2,1H3.
What are the key properties of 4-bromo-2-ethyl-1-oxo-1,2-thiazol-3-one?
4-bromo-2-ethyl-1-oxo-1,2-thiazol-3-one has a molecular weight of 224.08 g/mol, XLogP of 0.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-ethyl-1-oxo-1,2-thiazol-3-one is sourced from PubChem (CID 15963623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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