1-[4-(bromomethyl)-5-methyl-1,3-thiazol-2-yl]ethanone

C7H8BrNOS — CID 121279327

IUPAC1-[4-(bromomethyl)-5-methyl-1,3-thiazol-2-yl]ethanone
SMILESCC(=O)c1nc(CBr)c(C)s1
InChIInChI=1S/C7H8BrNOS/c1-4(10)7-9-6(3-8)5(2)11-7/h3H2,1-2H3
InChIKeySSZKGTFSQYEDQA-UHFFFAOYSA-N
MW234.12 g/mol
LogP2.55
Rot. Bonds2

About 1-[4-(bromomethyl)-5-methyl-1,3-thiazol-2-yl]ethanone

1-[4-(bromomethyl)-5-methyl-1,3-thiazol-2-yl]ethanone (PubChem CID 121279327) has the molecular formula C7H8BrNOS and a molecular weight of 234.12 g/mol. Its IUPAC name is 1-[4-(bromomethyl)-5-methyl-1,3-thiazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-(bromomethyl)-5-methyl-1,3-thiazol-2-yl]ethanone
PubChem CID121279327
Molecular FormulaC7H8BrNOS
Molecular Weight234.12 g/mol
Exact Mass232.95
IUPAC Name1-[4-(bromomethyl)-5-methyl-1,3-thiazol-2-yl]ethanone
SMILESCC(=O)c1nc(CBr)c(C)s1
InChIInChI=1S/C7H8BrNOS/c1-4(10)7-9-6(3-8)5(2)11-7/h3H2,1-2H3
InChIKeySSZKGTFSQYEDQA-UHFFFAOYSA-N
XLogP2.55
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.12
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)-5-methyl-1,3-thiazol-2-yl]ethanone?
The IUPAC name of 1-[4-(bromomethyl)-5-methyl-1,3-thiazol-2-yl]ethanone (CID 121279327) is 1-[4-(bromomethyl)-5-methyl-1,3-thiazol-2-yl]ethanone.
What is the SMILES notation for 1-[4-(bromomethyl)-5-methyl-1,3-thiazol-2-yl]ethanone?
The canonical SMILES for 1-[4-(bromomethyl)-5-methyl-1,3-thiazol-2-yl]ethanone is CC(=O)c1nc(CBr)c(C)s1.
What is the InChIKey of 1-[4-(bromomethyl)-5-methyl-1,3-thiazol-2-yl]ethanone?
The InChIKey is SSZKGTFSQYEDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNOS/c1-4(10)7-9-6(3-8)5(2)11-7/h3H2,1-2H3.
What are the key properties of 1-[4-(bromomethyl)-5-methyl-1,3-thiazol-2-yl]ethanone?
1-[4-(bromomethyl)-5-methyl-1,3-thiazol-2-yl]ethanone has a molecular weight of 234.12 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)-5-methyl-1,3-thiazol-2-yl]ethanone is sourced from PubChem (CID 121279327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).