1-(2-bromo-1,3-thiazol-4-yl)ethanone

C5H4BrNOS — CID 58924902

IUPAC1-(2-bromo-1,3-thiazol-4-yl)ethanone
SMILESCC(=O)c1csc(Br)n1
InChIInChI=1S/C5H4BrNOS/c1-3(8)4-2-9-5(6)7-4/h2H,1H3
InChIKeyKMLXESRYDSFCOJ-UHFFFAOYSA-N
MW206.06 g/mol
LogP2.11
Rot. Bonds1

About 1-(2-bromo-1,3-thiazol-4-yl)ethanone

1-(2-bromo-1,3-thiazol-4-yl)ethanone (PubChem CID 58924902) has the molecular formula C5H4BrNOS and a molecular weight of 206.06 g/mol. Its IUPAC name is 1-(2-bromo-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(2-bromo-1,3-thiazol-4-yl)ethanone
PubChem CID58924902
Molecular FormulaC5H4BrNOS
Molecular Weight206.06 g/mol
Exact Mass204.92
IUPAC Name1-(2-bromo-1,3-thiazol-4-yl)ethanone
SMILESCC(=O)c1csc(Br)n1
InChIInChI=1S/C5H4BrNOS/c1-3(8)4-2-9-5(6)7-4/h2H,1H3
InChIKeyKMLXESRYDSFCOJ-UHFFFAOYSA-N
XLogP2.11
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.06
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-(2-bromo-1,3-thiazol-4-yl)ethanone (CID 58924902) is 1-(2-bromo-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-(2-bromo-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-(2-bromo-1,3-thiazol-4-yl)ethanone is CC(=O)c1csc(Br)n1.
What is the InChIKey of 1-(2-bromo-1,3-thiazol-4-yl)ethanone?
The InChIKey is KMLXESRYDSFCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrNOS/c1-3(8)4-2-9-5(6)7-4/h2H,1H3.
What are the key properties of 1-(2-bromo-1,3-thiazol-4-yl)ethanone?
1-(2-bromo-1,3-thiazol-4-yl)ethanone has a molecular weight of 206.06 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 58924902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).