4-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]butan-2-one

C14H14BrNOS — CID 116886477

IUPAC4-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]butan-2-one
SMILESCC(=O)CCc1sc(-c2ccccc2Br)nc1C
InChIInChI=1S/C14H14BrNOS/c1-9(17)7-8-13-10(2)16-14(18-13)11-5-3-4-6-12(11)15/h3-6H,7-8H2,1-2H3
InChIKeyVGJKUEYVJWFLEQ-UHFFFAOYSA-N
MW324.24 g/mol
LogP4.40
Rot. Bonds4

About 4-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]butan-2-one

4-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]butan-2-one (PubChem CID 116886477) has the molecular formula C14H14BrNOS and a molecular weight of 324.24 g/mol. Its IUPAC name is 4-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name4-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]butan-2-one
PubChem CID116886477
Molecular FormulaC14H14BrNOS
Molecular Weight324.24 g/mol
Exact Mass323.00
IUPAC Name4-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]butan-2-one
SMILESCC(=O)CCc1sc(-c2ccccc2Br)nc1C
InChIInChI=1S/C14H14BrNOS/c1-9(17)7-8-13-10(2)16-14(18-13)11-5-3-4-6-12(11)15/h3-6H,7-8H2,1-2H3
InChIKeyVGJKUEYVJWFLEQ-UHFFFAOYSA-N
XLogP4.40
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.24
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]butan-2-one
CID 116886465
2-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethanethiol
CID 116885779
4-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]-2-methylbutan-2-amine
CID 116884948
N-[[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 62403555
4-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]butan-2-one
CID 116886466
2-(2-bromophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 43155311
2-(2-bromophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 116887743
5-bromo-2-(2-bromophenyl)-4-methyl-1,3-thiazole
CID 116887939
2-bromo-N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]benzamide
CID 71795631
4-bromo-2-(2-bromophenyl)-5-methyl-1,3-thiazole
CID 84609516
N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]benzamide
CID 90546989
4-[5-(2-bromophenyl)-1H-imidazol-2-yl]butan-2-one
CID 116880935

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]butan-2-one?
The IUPAC name of 4-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]butan-2-one (CID 116886477) is 4-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]butan-2-one.
What is the SMILES notation for 4-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]butan-2-one?
The canonical SMILES for 4-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]butan-2-one is CC(=O)CCc1sc(-c2ccccc2Br)nc1C.
What is the InChIKey of 4-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]butan-2-one?
The InChIKey is VGJKUEYVJWFLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNOS/c1-9(17)7-8-13-10(2)16-14(18-13)11-5-3-4-6-12(11)15/h3-6H,7-8H2,1-2H3.
What are the key properties of 4-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]butan-2-one?
4-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]butan-2-one has a molecular weight of 324.24 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]butan-2-one is sourced from PubChem (CID 116886477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).