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

C5H6BrNOS — CID 22903782

IUPAC2-bromo-1-(2H-1,3-thiazol-3-yl)ethanone
SMILESO=C(CBr)N1C=CSC1
InChIInChI=1S/C5H6BrNOS/c6-3-5(8)7-1-2-9-4-7/h1-2H,3-4H2
InChIKeyBKJPKCCAZLLXEJ-UHFFFAOYSA-N
MW208.08 g/mol
LogP1.39
Rot. Bonds1

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

2-bromo-1-(2H-1,3-thiazol-3-yl)ethanone (PubChem CID 22903782) has the molecular formula C5H6BrNOS and a molecular weight of 208.08 g/mol. Its IUPAC name is 2-bromo-1-(2H-1,3-thiazol-3-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(2H-1,3-thiazol-3-yl)ethanone
PubChem CID22903782
Molecular FormulaC5H6BrNOS
Molecular Weight208.08 g/mol
Exact Mass206.94
IUPAC Name2-bromo-1-(2H-1,3-thiazol-3-yl)ethanone
SMILESO=C(CBr)N1C=CSC1
InChIInChI=1S/C5H6BrNOS/c6-3-5(8)7-1-2-9-4-7/h1-2H,3-4H2
InChIKeyBKJPKCCAZLLXEJ-UHFFFAOYSA-N
XLogP1.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.08
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2H-1,3-thiazol-3-yl)ethanone?
The IUPAC name of 2-bromo-1-(2H-1,3-thiazol-3-yl)ethanone (CID 22903782) is 2-bromo-1-(2H-1,3-thiazol-3-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(2H-1,3-thiazol-3-yl)ethanone?
The canonical SMILES for 2-bromo-1-(2H-1,3-thiazol-3-yl)ethanone is O=C(CBr)N1C=CSC1.
What is the InChIKey of 2-bromo-1-(2H-1,3-thiazol-3-yl)ethanone?
The InChIKey is BKJPKCCAZLLXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6BrNOS/c6-3-5(8)7-1-2-9-4-7/h1-2H,3-4H2.
What are the key properties of 2-bromo-1-(2H-1,3-thiazol-3-yl)ethanone?
2-bromo-1-(2H-1,3-thiazol-3-yl)ethanone has a molecular weight of 208.08 g/mol, XLogP of 1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2H-1,3-thiazol-3-yl)ethanone is sourced from PubChem (CID 22903782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).