2-bromo-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone

C7H8BrNOS — CID 12668422

IUPAC2-bromo-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone
SMILESCc1nc(C)c(C(=O)CBr)s1
InChIInChI=1S/C7H8BrNOS/c1-4-7(6(10)3-8)11-5(2)9-4/h3H2,1-2H3
InChIKeyPLUIFJAYRBVUDM-UHFFFAOYSA-N
MW234.12 g/mol
LogP2.34
Rot. Bonds2

About 2-bromo-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone

2-bromo-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone (PubChem CID 12668422) has the molecular formula C7H8BrNOS and a molecular weight of 234.12 g/mol. Its IUPAC name is 2-bromo-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone
PubChem CID12668422
Molecular FormulaC7H8BrNOS
Molecular Weight234.12 g/mol
Exact Mass232.95
IUPAC Name2-bromo-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone
SMILESCc1nc(C)c(C(=O)CBr)s1
InChIInChI=1S/C7H8BrNOS/c1-4-7(6(10)3-8)11-5(2)9-4/h3H2,1-2H3
InChIKeyPLUIFJAYRBVUDM-UHFFFAOYSA-N
XLogP2.34
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 ≤ 52.34
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 2-bromo-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone?
The IUPAC name of 2-bromo-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone (CID 12668422) is 2-bromo-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone?
The canonical SMILES for 2-bromo-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone is Cc1nc(C)c(C(=O)CBr)s1.
What is the InChIKey of 2-bromo-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone?
The InChIKey is PLUIFJAYRBVUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNOS/c1-4-7(6(10)3-8)11-5(2)9-4/h3H2,1-2H3.
What are the key properties of 2-bromo-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone?
2-bromo-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone has a molecular weight of 234.12 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone is sourced from PubChem (CID 12668422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).