2-bromo-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzaldehyde

C13H12BrNO2S — CID 81497170

IUPAC2-bromo-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzaldehyde
SMILESCc1ncsc1CCOc1ccc(Br)c(C=O)c1
InChIInChI=1S/C13H12BrNO2S/c1-9-13(18-8-15-9)4-5-17-11-2-3-12(14)10(6-11)7-16/h2-3,6-8H,4-5H2,1H3
InChIKeyFFCIRUNXAHZBJY-UHFFFAOYSA-N
MW326.22 g/mol
LogP3.65
Rot. Bonds5

About 2-bromo-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzaldehyde

2-bromo-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzaldehyde (PubChem CID 81497170) has the molecular formula C13H12BrNO2S and a molecular weight of 326.22 g/mol. Its IUPAC name is 2-bromo-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzaldehyde.

Molecular Properties

Compound Name2-bromo-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzaldehyde
PubChem CID81497170
Molecular FormulaC13H12BrNO2S
Molecular Weight326.22 g/mol
Exact Mass324.98
IUPAC Name2-bromo-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzaldehyde
SMILESCc1ncsc1CCOc1ccc(Br)c(C=O)c1
InChIInChI=1S/C13H12BrNO2S/c1-9-13(18-8-15-9)4-5-17-11-2-3-12(14)10(6-11)7-16/h2-3,6-8H,4-5H2,1H3
InChIKeyFFCIRUNXAHZBJY-UHFFFAOYSA-N
XLogP3.65
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]benzaldehyde
CID 81494161
5-bromo-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzenesulfonamide
CID 82915384
3-ethoxy-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzaldehyde
CID 62070822
2-bromo-5-(1,3-thiazol-5-ylmethoxy)benzaldehyde
CID 112640713
3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile
CID 62071333
2-chloro-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile
CID 62946834
5-[2-[(3-bromo-2-pyridinyl)oxy]ethyl]-4-methyl-1,3-thiazole
CID 61373558
2-bromo-5-(3-ethylsulfanylpropoxy)benzaldehyde
CID 115741679
4-(4-bromo-3-formylphenoxy)butanoic acid
CID 19921916
1-[5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-2-nitrophenyl]ethanone
CID 104613756
4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1H-pyridazin-6-one
CID 103240603
2-chloro-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzenecarbothioamide
CID 62948313

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzaldehyde?
The IUPAC name of 2-bromo-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzaldehyde (CID 81497170) is 2-bromo-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzaldehyde.
What is the SMILES notation for 2-bromo-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzaldehyde?
The canonical SMILES for 2-bromo-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzaldehyde is Cc1ncsc1CCOc1ccc(Br)c(C=O)c1.
What is the InChIKey of 2-bromo-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzaldehyde?
The InChIKey is FFCIRUNXAHZBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2S/c1-9-13(18-8-15-9)4-5-17-11-2-3-12(14)10(6-11)7-16/h2-3,6-8H,4-5H2,1H3.
What are the key properties of 2-bromo-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzaldehyde?
2-bromo-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzaldehyde has a molecular weight of 326.22 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzaldehyde is sourced from PubChem (CID 81497170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).