4-(3-bromophenyl)-2-methyl-1,3-thiazole-5-carboxylic acid

C11H8BrNO2S — CID 82226681

IUPAC4-(3-bromophenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2cccc(Br)c2)c(C(=O)O)s1
InChIInChI=1S/C11H8BrNO2S/c1-6-13-9(10(16-6)11(14)15)7-3-2-4-8(12)5-7/h2-5H,1H3,(H,14,15)
InChIKeyKMBAJBJMLFCHFL-UHFFFAOYSA-N
MW298.16 g/mol
LogP3.58
Rot. Bonds2

About 4-(3-bromophenyl)-2-methyl-1,3-thiazole-5-carboxylic acid

4-(3-bromophenyl)-2-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 82226681) has the molecular formula C11H8BrNO2S and a molecular weight of 298.16 g/mol. Its IUPAC name is 4-(3-bromophenyl)-2-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-bromophenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID82226681
Molecular FormulaC11H8BrNO2S
Molecular Weight298.16 g/mol
Exact Mass296.95
IUPAC Name4-(3-bromophenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2cccc(Br)c2)c(C(=O)O)s1
InChIInChI=1S/C11H8BrNO2S/c1-6-13-9(10(16-6)11(14)15)7-3-2-4-8(12)5-7/h2-5H,1H3,(H,14,15)
InChIKeyKMBAJBJMLFCHFL-UHFFFAOYSA-N
XLogP3.58
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.16
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(3-bromophenyl)-2-methyl-1,3-thiazole-5-carboxylic acid 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-(3-aminophenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 82226719
2-methyl-4-(4-phenylphenyl)-1,3-thiazole-5-carboxylic acid
CID 95495373
4-(2,6-dimethylphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 131867670
4-(3-bromophenyl)thiadiazole-5-carboxylic acid
CID 65207487
5,6-bis(3-bromophenyl)pyrazine-2,3-dicarboxylic acid
CID 132588495
4-(5-bromothiophen-2-yl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 82135226
1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethanone
CID 59263615
4-(4-bromophenyl)-2-phenyl-1,3-thiazole-5-carboxylic acid
CID 131954927
2-methyl-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 90854958
4-(3-bromophenyl)-2-methyl-1H-imidazole-5-carboxylic acid
CID 82307284
4-(3-chloro-4-methoxyphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 94703596
4-(4-chloro-3-methoxyphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 174768563

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-2-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-(3-bromophenyl)-2-methyl-1,3-thiazole-5-carboxylic acid (CID 82226681) is 4-(3-bromophenyl)-2-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-(3-bromophenyl)-2-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-(3-bromophenyl)-2-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2cccc(Br)c2)c(C(=O)O)s1.
What is the InChIKey of 4-(3-bromophenyl)-2-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is KMBAJBJMLFCHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO2S/c1-6-13-9(10(16-6)11(14)15)7-3-2-4-8(12)5-7/h2-5H,1H3,(H,14,15).
What are the key properties of 4-(3-bromophenyl)-2-methyl-1,3-thiazole-5-carboxylic acid?
4-(3-bromophenyl)-2-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 298.16 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-2-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82226681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).