4-(3-bromophenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid

C11H9BrN2O2S — CID 117224766

IUPAC4-(3-bromophenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid
SMILESCSc1nc(-c2cccc(Br)c2)c(C(=O)O)[nH]1
InChIInChI=1S/C11H9BrN2O2S/c1-17-11-13-8(9(14-11)10(15)16)6-3-2-4-7(12)5-6/h2-5H,1H3,(H,13,14)(H,15,16)
InChIKeyYOBGUXBAZGWCJL-UHFFFAOYSA-N
MW313.18 g/mol
LogP3.26
Rot. Bonds3

About 4-(3-bromophenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid

4-(3-bromophenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid (PubChem CID 117224766) has the molecular formula C11H9BrN2O2S and a molecular weight of 313.18 g/mol. Its IUPAC name is 4-(3-bromophenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-bromophenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid
PubChem CID117224766
Molecular FormulaC11H9BrN2O2S
Molecular Weight313.18 g/mol
Exact Mass311.96
IUPAC Name4-(3-bromophenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid
SMILESCSc1nc(-c2cccc(Br)c2)c(C(=O)O)[nH]1
InChIInChI=1S/C11H9BrN2O2S/c1-17-11-13-8(9(14-11)10(15)16)6-3-2-4-7(12)5-6/h2-5H,1H3,(H,13,14)(H,15,16)
InChIKeyYOBGUXBAZGWCJL-UHFFFAOYSA-N
XLogP3.26
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-bromophenyl)-2-methyl-1H-imidazole-5-carboxylic acid
CID 82307284
2-amino-4-(3-bromophenyl)-1H-imidazole-5-carboxylic acid
CID 82489405
4-(3-bromophenyl)-1H-imidazole-5-carboxylic acid
CID 82304699
4-bromo-3-(3-bromophenyl)-1H-pyrazole-5-carboxylic acid
CID 45496321
5,6-bis(3-bromophenyl)pyrazine-2,3-dicarboxylic acid
CID 132588495
4-(2,4-dimethylphenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid
CID 116824077
2-(3-bromophenyl)-6-methylsulfanylpyrimidine-4-carboxylic acid
CID 116862454
3-(3-bromophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid
CID 82489335
4-(3-bromophenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 82226681
2-amino-4-(3-methoxyphenyl)-1H-imidazole-5-carboxylic acid
CID 82475428
3-(3-bromophenyl)-1H-pyrazole-5-carboxylic acid;ethane
CID 143798874
3-[2-(3-bromophenyl)-4-chloro-1H-imidazol-5-yl]propanoic acid
CID 84608660

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-(3-bromophenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid (CID 117224766) is 4-(3-bromophenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-(3-bromophenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-(3-bromophenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid is CSc1nc(-c2cccc(Br)c2)c(C(=O)O)[nH]1.
What is the InChIKey of 4-(3-bromophenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid?
The InChIKey is YOBGUXBAZGWCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2S/c1-17-11-13-8(9(14-11)10(15)16)6-3-2-4-7(12)5-6/h2-5H,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-(3-bromophenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid?
4-(3-bromophenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid has a molecular weight of 313.18 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 117224766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).