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

C12H9BrClNOS — CID 2794647

IUPAC2-bromo-1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCc1nc(-c2ccc(Cl)cc2)sc1C(=O)CBr
InChIInChI=1S/C12H9BrClNOS/c1-7-11(10(16)6-13)17-12(15-7)8-2-4-9(14)5-3-8/h2-5H,6H2,1H3
InChIKeyMDZFMZALZSZQSM-UHFFFAOYSA-N
MW330.63 g/mol
LogP4.35
Rot. Bonds3

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

2-bromo-1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanone (PubChem CID 2794647) has the molecular formula C12H9BrClNOS and a molecular weight of 330.63 g/mol. Its IUPAC name is 2-bromo-1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanone
PubChem CID2794647
Molecular FormulaC12H9BrClNOS
Molecular Weight330.63 g/mol
Exact Mass328.93
IUPAC Name2-bromo-1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCc1nc(-c2ccc(Cl)cc2)sc1C(=O)CBr
InChIInChI=1S/C12H9BrClNOS/c1-7-11(10(16)6-13)17-12(15-7)8-2-4-9(14)5-3-8/h2-5H,6H2,1H3
InChIKeyMDZFMZALZSZQSM-UHFFFAOYSA-N
XLogP4.35
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.63
LogP ≤ 54.35
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-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 2-bromo-1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanone (CID 2794647) is 2-bromo-1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 2-bromo-1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanone is Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)CBr.
What is the InChIKey of 2-bromo-1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanone?
The InChIKey is MDZFMZALZSZQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClNOS/c1-7-11(10(16)6-13)17-12(15-7)8-2-4-9(14)5-3-8/h2-5H,6H2,1H3.
What are the key properties of 2-bromo-1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanone?
2-bromo-1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanone has a molecular weight of 330.63 g/mol, XLogP of 4.35, 3 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-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 2794647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).