1-(5-bromo-1,3-thiazol-4-yl)but-3-yn-1-one

C7H4BrNOS — CID 164654545

IUPAC1-(5-bromo-1,3-thiazol-4-yl)but-3-yn-1-one
SMILESC#CCC(=O)c1ncsc1Br
InChIInChI=1S/C7H4BrNOS/c1-2-3-5(10)6-7(8)11-4-9-6/h1,4H,3H2
InChIKeyGKCQLPPXHLZSIW-UHFFFAOYSA-N
MW230.09 g/mol
LogP2.11
Rot. Bonds2

About 1-(5-bromo-1,3-thiazol-4-yl)but-3-yn-1-one

1-(5-bromo-1,3-thiazol-4-yl)but-3-yn-1-one (PubChem CID 164654545) has the molecular formula C7H4BrNOS and a molecular weight of 230.09 g/mol. Its IUPAC name is 1-(5-bromo-1,3-thiazol-4-yl)but-3-yn-1-one.

Molecular Properties

Compound Name1-(5-bromo-1,3-thiazol-4-yl)but-3-yn-1-one
PubChem CID164654545
Molecular FormulaC7H4BrNOS
Molecular Weight230.09 g/mol
Exact Mass228.92
IUPAC Name1-(5-bromo-1,3-thiazol-4-yl)but-3-yn-1-one
SMILESC#CCC(=O)c1ncsc1Br
InChIInChI=1S/C7H4BrNOS/c1-2-3-5(10)6-7(8)11-4-9-6/h1,4H,3H2
InChIKeyGKCQLPPXHLZSIW-UHFFFAOYSA-N
XLogP2.11
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.09
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-1,3-thiazol-4-yl)-2-cyclopropylethanone
CID 164654549
5-bromo-1,3-thiazole-4-carboxylate
CID 40787019
methyl 5-bromo-1,3-thiazole-4-carboxylate
CID 40787018
(5-bromo-1,3-thiazol-4-yl)-(1H-pyrrol-2-yl)methanone
CID 164661819
3-(5-bromo-1,3-thiazol-4-yl)propanoic acid
CID 83692812
5-bromo-N-(1,2-oxazol-4-yl)-1,3-thiazole-4-carboxamide
CID 164646229
5-bromo-N-(1-methylazetidin-3-yl)-1,3-thiazole-4-carboxamide
CID 164654027
5-(hex-5-ynylamino)-1,3-thiazole-4-carboxylic acid
CID 106215466
1-(2-amino-1,3-thiazol-5-yl)but-3-yn-1-one
CID 165471128
tert-butyl N-[3-(5-bromo-1,3-thiazol-4-yl)propyl]carbamate
CID 142484370
1-thieno[3,2-b]pyridin-6-ylbut-3-yn-1-one
CID 81147974
1-(4,5-dimethylthiophen-3-yl)but-3-yn-1-one
CID 130857124

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1,3-thiazol-4-yl)but-3-yn-1-one?
The IUPAC name of 1-(5-bromo-1,3-thiazol-4-yl)but-3-yn-1-one (CID 164654545) is 1-(5-bromo-1,3-thiazol-4-yl)but-3-yn-1-one.
What is the SMILES notation for 1-(5-bromo-1,3-thiazol-4-yl)but-3-yn-1-one?
The canonical SMILES for 1-(5-bromo-1,3-thiazol-4-yl)but-3-yn-1-one is C#CCC(=O)c1ncsc1Br.
What is the InChIKey of 1-(5-bromo-1,3-thiazol-4-yl)but-3-yn-1-one?
The InChIKey is GKCQLPPXHLZSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrNOS/c1-2-3-5(10)6-7(8)11-4-9-6/h1,4H,3H2.
What are the key properties of 1-(5-bromo-1,3-thiazol-4-yl)but-3-yn-1-one?
1-(5-bromo-1,3-thiazol-4-yl)but-3-yn-1-one has a molecular weight of 230.09 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1,3-thiazol-4-yl)but-3-yn-1-one is sourced from PubChem (CID 164654545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).