2-(4-bromo-1,3-thiazol-2-yl)propanal

C6H6BrNOS — CID 102213742

IUPAC2-(4-bromo-1,3-thiazol-2-yl)propanal
SMILESCC(C=O)c1nc(Br)cs1
InChIInChI=1S/C6H6BrNOS/c1-4(2-9)6-8-5(7)3-10-6/h2-4H,1H3
InChIKeyNIWQWKQHNGUACX-UHFFFAOYSA-N
MW220.09 g/mol
LogP2.21
Rot. Bonds2

About 2-(4-bromo-1,3-thiazol-2-yl)propanal

2-(4-bromo-1,3-thiazol-2-yl)propanal (PubChem CID 102213742) has the molecular formula C6H6BrNOS and a molecular weight of 220.09 g/mol. Its IUPAC name is 2-(4-bromo-1,3-thiazol-2-yl)propanal.

Molecular Properties

Compound Name2-(4-bromo-1,3-thiazol-2-yl)propanal
PubChem CID102213742
Molecular FormulaC6H6BrNOS
Molecular Weight220.09 g/mol
Exact Mass218.94
IUPAC Name2-(4-bromo-1,3-thiazol-2-yl)propanal
SMILESCC(C=O)c1nc(Br)cs1
InChIInChI=1S/C6H6BrNOS/c1-4(2-9)6-8-5(7)3-10-6/h2-4H,1H3
InChIKeyNIWQWKQHNGUACX-UHFFFAOYSA-N
XLogP2.21
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.09
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1,3-thiazol-2-yl)propanal?
The IUPAC name of 2-(4-bromo-1,3-thiazol-2-yl)propanal (CID 102213742) is 2-(4-bromo-1,3-thiazol-2-yl)propanal.
What is the SMILES notation for 2-(4-bromo-1,3-thiazol-2-yl)propanal?
The canonical SMILES for 2-(4-bromo-1,3-thiazol-2-yl)propanal is CC(C=O)c1nc(Br)cs1.
What is the InChIKey of 2-(4-bromo-1,3-thiazol-2-yl)propanal?
The InChIKey is NIWQWKQHNGUACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNOS/c1-4(2-9)6-8-5(7)3-10-6/h2-4H,1H3.
What are the key properties of 2-(4-bromo-1,3-thiazol-2-yl)propanal?
2-(4-bromo-1,3-thiazol-2-yl)propanal has a molecular weight of 220.09 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1,3-thiazol-2-yl)propanal is sourced from PubChem (CID 102213742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).