2-[4-(bromomethyl)-1,3-thiazol-2-yl]acetaldehyde

C6H6BrNOS — CID 87995434

IUPAC2-[4-(bromomethyl)-1,3-thiazol-2-yl]acetaldehyde
SMILESO=CCc1nc(CBr)cs1
InChIInChI=1S/C6H6BrNOS/c7-3-5-4-10-6(8-5)1-2-9/h2,4H,1,3H2
InChIKeyYZZBLWMQRBTIFX-UHFFFAOYSA-N
MW220.09 g/mol
LogP1.78
Rot. Bonds3

About 2-[4-(bromomethyl)-1,3-thiazol-2-yl]acetaldehyde

2-[4-(bromomethyl)-1,3-thiazol-2-yl]acetaldehyde (PubChem CID 87995434) has the molecular formula C6H6BrNOS and a molecular weight of 220.09 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-1,3-thiazol-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-(bromomethyl)-1,3-thiazol-2-yl]acetaldehyde
PubChem CID87995434
Molecular FormulaC6H6BrNOS
Molecular Weight220.09 g/mol
Exact Mass218.94
IUPAC Name2-[4-(bromomethyl)-1,3-thiazol-2-yl]acetaldehyde
SMILESO=CCc1nc(CBr)cs1
InChIInChI=1S/C6H6BrNOS/c7-3-5-4-10-6(8-5)1-2-9/h2,4H,1,3H2
InChIKeyYZZBLWMQRBTIFX-UHFFFAOYSA-N
XLogP1.78
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.09
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

2-[2-(3-hydroxypropyl)-1,3-thiazol-4-yl]acetaldehyde
CID 115087613
2-(2-bromo-1,3-thiazol-4-yl)acetaldehyde;ethane;methoxymethane
CID 153389943
4-(bromomethyl)-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole
CID 82515456
2-[4-(2,3,4-trimethylphenyl)-1,3-thiazol-2-yl]acetaldehyde
CID 116968887
2-[2-(2-bromophenyl)-1,3-thiazol-4-yl]acetaldehyde
CID 115089496
2-[4-(4-methoxy-3,5-dimethylphenyl)-1,3-thiazol-2-yl]acetaldehyde
CID 116968883
2-[2-[methyl(propan-2-yl)amino]-1,3-thiazol-4-yl]acetaldehyde
CID 83880353
4-(bromomethyl)-2-(oxan-2-yloxymethyl)-1,3-thiazole
CID 147113230
4-bromo-2-(bromomethyl)-1,3-thiazole
CID 59591444
4-(bromomethyl)-2-thiophen-3-yl-1,3-thiazole
CID 81222713
2-[4-(5-chloro-2-methoxyphenyl)-1,3-thiazol-2-yl]acetaldehyde
CID 116968816
2-[4-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]acetaldehyde
CID 116968865

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-1,3-thiazol-2-yl]acetaldehyde?
The IUPAC name of 2-[4-(bromomethyl)-1,3-thiazol-2-yl]acetaldehyde (CID 87995434) is 2-[4-(bromomethyl)-1,3-thiazol-2-yl]acetaldehyde.
What is the SMILES notation for 2-[4-(bromomethyl)-1,3-thiazol-2-yl]acetaldehyde?
The canonical SMILES for 2-[4-(bromomethyl)-1,3-thiazol-2-yl]acetaldehyde is O=CCc1nc(CBr)cs1.
What is the InChIKey of 2-[4-(bromomethyl)-1,3-thiazol-2-yl]acetaldehyde?
The InChIKey is YZZBLWMQRBTIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNOS/c7-3-5-4-10-6(8-5)1-2-9/h2,4H,1,3H2.
What are the key properties of 2-[4-(bromomethyl)-1,3-thiazol-2-yl]acetaldehyde?
2-[4-(bromomethyl)-1,3-thiazol-2-yl]acetaldehyde has a molecular weight of 220.09 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)-1,3-thiazol-2-yl]acetaldehyde is sourced from PubChem (CID 87995434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).