2-bromo-2-(1,3-thiazol-5-yl)acetaldehyde

C5H4BrNOS — CID 118982160

IUPAC2-bromo-2-(1,3-thiazol-5-yl)acetaldehyde
SMILESO=CC(Br)c1cncs1
InChIInChI=1S/C5H4BrNOS/c6-4(2-8)5-1-7-3-9-5/h1-4H
InChIKeyBJHASYLIEHROLL-UHFFFAOYSA-N
MW206.06 g/mol
LogP1.78
Rot. Bonds2

About 2-bromo-2-(1,3-thiazol-5-yl)acetaldehyde

2-bromo-2-(1,3-thiazol-5-yl)acetaldehyde (PubChem CID 118982160) has the molecular formula C5H4BrNOS and a molecular weight of 206.06 g/mol. Its IUPAC name is 2-bromo-2-(1,3-thiazol-5-yl)acetaldehyde.

Molecular Properties

Compound Name2-bromo-2-(1,3-thiazol-5-yl)acetaldehyde
PubChem CID118982160
Molecular FormulaC5H4BrNOS
Molecular Weight206.06 g/mol
Exact Mass204.92
IUPAC Name2-bromo-2-(1,3-thiazol-5-yl)acetaldehyde
SMILESO=CC(Br)c1cncs1
InChIInChI=1S/C5H4BrNOS/c6-4(2-8)5-1-7-3-9-5/h1-4H
InChIKeyBJHASYLIEHROLL-UHFFFAOYSA-N
XLogP1.78
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 ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2-bromo-1-chloroethyl)-1,3-thiazole
CID 175180099
(1S)-1-(1,3-thiazol-5-yl)ethanamine
CID 42151701
5-(3-methylbutan-2-yl)-1,3-thiazole
CID 137491258
(1R)-1-(1,3-thiazol-5-yl)ethanamine
CID 42151698
chloro(1,3-thiazol-5-yl)methanamine
CID 67926841
(1S)-1-(1,3-thiazol-5-yl)ethanol;hydrochloride
CID 71758291
3-amino-3-(1,3-thiazol-5-yl)propan-1-ol
CID 55255831
4-[hydroxy(1,3-thiazol-5-yl)methyl]benzonitrile
CID 18949024
2-bromo-2-pyrazin-2-ylacetaldehyde
CID 87311321
2-(1,3-thiazol-5-yl)propan-1-ol
CID 115091714
1-(1,3-thiazol-5-yl)propan-1-amine
CID 67336934
ethane;1,3-thiazole-5-carbaldehyde
CID 143223157

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-(1,3-thiazol-5-yl)acetaldehyde?
The IUPAC name of 2-bromo-2-(1,3-thiazol-5-yl)acetaldehyde (CID 118982160) is 2-bromo-2-(1,3-thiazol-5-yl)acetaldehyde.
What is the SMILES notation for 2-bromo-2-(1,3-thiazol-5-yl)acetaldehyde?
The canonical SMILES for 2-bromo-2-(1,3-thiazol-5-yl)acetaldehyde is O=CC(Br)c1cncs1.
What is the InChIKey of 2-bromo-2-(1,3-thiazol-5-yl)acetaldehyde?
The InChIKey is BJHASYLIEHROLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrNOS/c6-4(2-8)5-1-7-3-9-5/h1-4H.
What are the key properties of 2-bromo-2-(1,3-thiazol-5-yl)acetaldehyde?
2-bromo-2-(1,3-thiazol-5-yl)acetaldehyde has a molecular weight of 206.06 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(1,3-thiazol-5-yl)acetaldehyde is sourced from PubChem (CID 118982160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).