1-(3-bromo-2-methylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone

C13H12BrNOS — CID 114979463

IUPAC1-(3-bromo-2-methylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
SMILESCc1nc(CC(=O)c2cccc(Br)c2C)cs1
InChIInChI=1S/C13H12BrNOS/c1-8-11(4-3-5-12(8)14)13(16)6-10-7-17-9(2)15-10/h3-5,7H,6H2,1-2H3
InChIKeyXXUKVTXHVPYOCY-UHFFFAOYSA-N
MW310.22 g/mol
LogP3.95
Rot. Bonds3

About 1-(3-bromo-2-methylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone

1-(3-bromo-2-methylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone (PubChem CID 114979463) has the molecular formula C13H12BrNOS and a molecular weight of 310.22 g/mol. Its IUPAC name is 1-(3-bromo-2-methylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(3-bromo-2-methylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
PubChem CID114979463
Molecular FormulaC13H12BrNOS
Molecular Weight310.22 g/mol
Exact Mass308.98
IUPAC Name1-(3-bromo-2-methylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
SMILESCc1nc(CC(=O)c2cccc(Br)c2C)cs1
InChIInChI=1S/C13H12BrNOS/c1-8-11(4-3-5-12(8)14)13(16)6-10-7-17-9(2)15-10/h3-5,7H,6H2,1-2H3
InChIKeyXXUKVTXHVPYOCY-UHFFFAOYSA-N
XLogP3.95
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chlorophenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 62800198
1-(3-bromo-2-methylphenyl)-2-(3-bromothiophen-2-yl)ethanone
CID 114969803
1-(2-amino-3-methoxyphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 107469186
1-(5-bromo-2-fluorophenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 79742726
1-(2,3-dihydro-1-benzofuran-7-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 114744076
2-(2-methyl-1,3-thiazol-4-yl)-1-(2,4,5-trimethylphenyl)ethanone
CID 64990036
1-(2,3-difluoro-4-methylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 107512597
1-(4,5-dibromothiophen-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 114979416
1-(2-fluoro-4-methylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 114979454
1-(3-aminophenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 116548654
1-(3-bromo-2-methylphenyl)-2-(5-chlorothiophen-2-yl)ethanone
CID 114967563
N-(3-methylsulfonylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 34236869

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-(3-bromo-2-methylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone (CID 114979463) is 1-(3-bromo-2-methylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-(3-bromo-2-methylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-(3-bromo-2-methylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone is Cc1nc(CC(=O)c2cccc(Br)c2C)cs1.
What is the InChIKey of 1-(3-bromo-2-methylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The InChIKey is XXUKVTXHVPYOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNOS/c1-8-11(4-3-5-12(8)14)13(16)6-10-7-17-9(2)15-10/h3-5,7H,6H2,1-2H3.
What are the key properties of 1-(3-bromo-2-methylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
1-(3-bromo-2-methylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone has a molecular weight of 310.22 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-methylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 114979463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).