5-[(3-fluorophenyl)methyl]-1-methyl-2-methylsulfanylimidazole-4-carboxylic acid

C13H13FN2O2S — CID 117224893

IUPAC5-[(3-fluorophenyl)methyl]-1-methyl-2-methylsulfanylimidazole-4-carboxylic acid
SMILESCSc1nc(C(=O)O)c(Cc2cccc(F)c2)n1C
InChIInChI=1S/C13H13FN2O2S/c1-16-10(7-8-4-3-5-9(14)6-8)11(12(17)18)15-13(16)19-2/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyPVUJTJUVWJRUTB-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.57
Rot. Bonds4

About 5-[(3-fluorophenyl)methyl]-1-methyl-2-methylsulfanylimidazole-4-carboxylic acid

5-[(3-fluorophenyl)methyl]-1-methyl-2-methylsulfanylimidazole-4-carboxylic acid (PubChem CID 117224893) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)methyl]-1-methyl-2-methylsulfanylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(3-fluorophenyl)methyl]-1-methyl-2-methylsulfanylimidazole-4-carboxylic acid
PubChem CID117224893
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC Name5-[(3-fluorophenyl)methyl]-1-methyl-2-methylsulfanylimidazole-4-carboxylic acid
SMILESCSc1nc(C(=O)O)c(Cc2cccc(F)c2)n1C
InChIInChI=1S/C13H13FN2O2S/c1-16-10(7-8-4-3-5-9(14)6-8)11(12(17)18)15-13(16)19-2/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyPVUJTJUVWJRUTB-UHFFFAOYSA-N
XLogP2.57
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenyl)methyl]-1-methyl-2-methylsulfanylimidazole-4-carboxylic acid?
The IUPAC name of 5-[(3-fluorophenyl)methyl]-1-methyl-2-methylsulfanylimidazole-4-carboxylic acid (CID 117224893) is 5-[(3-fluorophenyl)methyl]-1-methyl-2-methylsulfanylimidazole-4-carboxylic acid.
What is the SMILES notation for 5-[(3-fluorophenyl)methyl]-1-methyl-2-methylsulfanylimidazole-4-carboxylic acid?
The canonical SMILES for 5-[(3-fluorophenyl)methyl]-1-methyl-2-methylsulfanylimidazole-4-carboxylic acid is CSc1nc(C(=O)O)c(Cc2cccc(F)c2)n1C.
What is the InChIKey of 5-[(3-fluorophenyl)methyl]-1-methyl-2-methylsulfanylimidazole-4-carboxylic acid?
The InChIKey is PVUJTJUVWJRUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S/c1-16-10(7-8-4-3-5-9(14)6-8)11(12(17)18)15-13(16)19-2/h3-6H,7H2,1-2H3,(H,17,18).
What are the key properties of 5-[(3-fluorophenyl)methyl]-1-methyl-2-methylsulfanylimidazole-4-carboxylic acid?
5-[(3-fluorophenyl)methyl]-1-methyl-2-methylsulfanylimidazole-4-carboxylic acid has a molecular weight of 280.32 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorophenyl)methyl]-1-methyl-2-methylsulfanylimidazole-4-carboxylic acid is sourced from PubChem (CID 117224893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).