3-[(3,5-difluorophenyl)methyl]-2-methylsulfanylimidazole-4-carboxylic acid

C12H10F2N2O2S — CID 14769734

IUPAC3-[(3,5-difluorophenyl)methyl]-2-methylsulfanylimidazole-4-carboxylic acid
SMILESCSc1ncc(C(=O)O)n1Cc1cc(F)cc(F)c1
InChIInChI=1S/C12H10F2N2O2S/c1-19-12-15-5-10(11(17)18)16(12)6-7-2-8(13)4-9(14)3-7/h2-5H,6H2,1H3,(H,17,18)
InChIKeyXYXPANKVKZABOI-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.63
Rot. Bonds4

About 3-[(3,5-difluorophenyl)methyl]-2-methylsulfanylimidazole-4-carboxylic acid

3-[(3,5-difluorophenyl)methyl]-2-methylsulfanylimidazole-4-carboxylic acid (PubChem CID 14769734) has the molecular formula C12H10F2N2O2S and a molecular weight of 284.29 g/mol. Its IUPAC name is 3-[(3,5-difluorophenyl)methyl]-2-methylsulfanylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(3,5-difluorophenyl)methyl]-2-methylsulfanylimidazole-4-carboxylic acid
PubChem CID14769734
Molecular FormulaC12H10F2N2O2S
Molecular Weight284.29 g/mol
Exact Mass284.04
IUPAC Name3-[(3,5-difluorophenyl)methyl]-2-methylsulfanylimidazole-4-carboxylic acid
SMILESCSc1ncc(C(=O)O)n1Cc1cc(F)cc(F)c1
InChIInChI=1S/C12H10F2N2O2S/c1-19-12-15-5-10(11(17)18)16(12)6-7-2-8(13)4-9(14)3-7/h2-5H,6H2,1H3,(H,17,18)
InChIKeyXYXPANKVKZABOI-UHFFFAOYSA-N
XLogP2.63
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-difluorophenyl)methyl]-2-methylsulfanylimidazole-4-carboxylic acid?
The IUPAC name of 3-[(3,5-difluorophenyl)methyl]-2-methylsulfanylimidazole-4-carboxylic acid (CID 14769734) is 3-[(3,5-difluorophenyl)methyl]-2-methylsulfanylimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[(3,5-difluorophenyl)methyl]-2-methylsulfanylimidazole-4-carboxylic acid?
The canonical SMILES for 3-[(3,5-difluorophenyl)methyl]-2-methylsulfanylimidazole-4-carboxylic acid is CSc1ncc(C(=O)O)n1Cc1cc(F)cc(F)c1.
What is the InChIKey of 3-[(3,5-difluorophenyl)methyl]-2-methylsulfanylimidazole-4-carboxylic acid?
The InChIKey is XYXPANKVKZABOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O2S/c1-19-12-15-5-10(11(17)18)16(12)6-7-2-8(13)4-9(14)3-7/h2-5H,6H2,1H3,(H,17,18).
What are the key properties of 3-[(3,5-difluorophenyl)methyl]-2-methylsulfanylimidazole-4-carboxylic acid?
3-[(3,5-difluorophenyl)methyl]-2-methylsulfanylimidazole-4-carboxylic acid has a molecular weight of 284.29 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-difluorophenyl)methyl]-2-methylsulfanylimidazole-4-carboxylic acid is sourced from PubChem (CID 14769734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).