3-(4-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]imidazole-4-carboxylic acid

C18H15FN2O2S — CID 45322029

IUPAC3-(4-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]imidazole-4-carboxylic acid
SMILESCc1ccccc1CSc1ncc(C(=O)O)n1-c1ccc(F)cc1
InChIInChI=1S/C18H15FN2O2S/c1-12-4-2-3-5-13(12)11-24-18-20-10-16(17(22)23)21(18)15-8-6-14(19)7-9-15/h2-10H,11H2,1H3,(H,22,23)
InChIKeyYJPBPVXJXGVUEM-UHFFFAOYSA-N
MW342.40 g/mol
LogP4.31
Rot. Bonds5

About 3-(4-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]imidazole-4-carboxylic acid

3-(4-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]imidazole-4-carboxylic acid (PubChem CID 45322029) has the molecular formula C18H15FN2O2S and a molecular weight of 342.40 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]imidazole-4-carboxylic acid
PubChem CID45322029
Molecular FormulaC18H15FN2O2S
Molecular Weight342.40 g/mol
Exact Mass342.08
IUPAC Name3-(4-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]imidazole-4-carboxylic acid
SMILESCc1ccccc1CSc1ncc(C(=O)O)n1-c1ccc(F)cc1
InChIInChI=1S/C18H15FN2O2S/c1-12-4-2-3-5-13(12)11-24-18-20-10-16(17(22)23)21(18)15-8-6-14(19)7-9-15/h2-10H,11H2,1H3,(H,22,23)
InChIKeyYJPBPVXJXGVUEM-UHFFFAOYSA-N
XLogP4.31
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]imidazole-4-carboxylic acid?
The IUPAC name of 3-(4-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]imidazole-4-carboxylic acid (CID 45322029) is 3-(4-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]imidazole-4-carboxylic acid?
The canonical SMILES for 3-(4-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]imidazole-4-carboxylic acid is Cc1ccccc1CSc1ncc(C(=O)O)n1-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]imidazole-4-carboxylic acid?
The InChIKey is YJPBPVXJXGVUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O2S/c1-12-4-2-3-5-13(12)11-24-18-20-10-16(17(22)23)21(18)15-8-6-14(19)7-9-15/h2-10H,11H2,1H3,(H,22,23).
What are the key properties of 3-(4-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]imidazole-4-carboxylic acid?
3-(4-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]imidazole-4-carboxylic acid has a molecular weight of 342.40 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 45322029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).