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

C5H4BrNOS — CID 2795212

IUPAC2-bromo-1-(1,3-thiazol-2-yl)ethanone
SMILESO=C(CBr)c1nccs1
InChIInChI=1S/C5H4BrNOS/c6-3-4(8)5-7-1-2-9-5/h1-2H,3H2
InChIKeyAQRFTRDAOYSMEA-UHFFFAOYSA-N
MW206.06 g/mol
LogP1.72
Rot. Bonds2

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

2-bromo-1-(1,3-thiazol-2-yl)ethanone (PubChem CID 2795212) has the molecular formula C5H4BrNOS and a molecular weight of 206.06 g/mol. Its IUPAC name is 2-bromo-1-(1,3-thiazol-2-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(1,3-thiazol-2-yl)ethanone
PubChem CID2795212
Molecular FormulaC5H4BrNOS
Molecular Weight206.06 g/mol
Exact Mass204.92
IUPAC Name2-bromo-1-(1,3-thiazol-2-yl)ethanone
SMILESO=C(CBr)c1nccs1
InChIInChI=1S/C5H4BrNOS/c6-3-4(8)5-7-1-2-9-5/h1-2H,3H2
InChIKeyAQRFTRDAOYSMEA-UHFFFAOYSA-N
XLogP1.72
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.06
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Acetylthiazole
CID 520108
2-Propionylthiazole
CID 65288
1-(5-Bromo-1,3-thiazol-2-yl)ethan-1-one
CID 29939733
1-Thiazol-2-yl-butan-1-one
CID 22291405
2-Amino-1-(1,3-thiazol-2-yl)ethan-1-one hydrochloride
CID 69588562
2-(4,5-Dihydro-1,3-thiazol-2-yl)-1-(1,3-thiazol-2-yl)ethan-1-one
CID 23644661
Ethanone, 2-amino-1-(2-thiazolyl)-
CID 45121815
Di(2-thiazolyl)methanone
CID 13331906
1-(1,3-Thiazol-2-yl)prop-2-yn-1-one
CID 45121799
1-(1,3-Thiazol-2-yl)prop-2-en-1-one
CID 118245223
2-(Trifluoroacetyl)thiazole
CID 22106684
2,2-Difluoro-1-(1,3-thiazol-2-YL)ethan-1-one
CID 86658234

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(1,3-thiazol-2-yl)ethanone?
The IUPAC name of 2-bromo-1-(1,3-thiazol-2-yl)ethanone (CID 2795212) is 2-bromo-1-(1,3-thiazol-2-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(1,3-thiazol-2-yl)ethanone?
The canonical SMILES for 2-bromo-1-(1,3-thiazol-2-yl)ethanone is O=C(CBr)c1nccs1.
What is the InChIKey of 2-bromo-1-(1,3-thiazol-2-yl)ethanone?
The InChIKey is AQRFTRDAOYSMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrNOS/c6-3-4(8)5-7-1-2-9-5/h1-2H,3H2.
What are the key properties of 2-bromo-1-(1,3-thiazol-2-yl)ethanone?
2-bromo-1-(1,3-thiazol-2-yl)ethanone has a molecular weight of 206.06 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(1,3-thiazol-2-yl)ethanone is sourced from PubChem (CID 2795212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).