2-[1-(4-fluorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid

C14H15FN2O2S — CID 64862802

IUPAC2-[1-(4-fluorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
SMILESCC(C)c1cnc(SCC(=O)O)n1-c1ccc(F)cc1
InChIInChI=1S/C14H15FN2O2S/c1-9(2)12-7-16-14(20-8-13(18)19)17(12)11-5-3-10(15)4-6-11/h3-7,9H,8H2,1-2H3,(H,18,19)
InChIKeyYFUPRXBPAGOUCP-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.31
Rot. Bonds5

About 2-[1-(4-fluorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid

2-[1-(4-fluorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid (PubChem CID 64862802) has the molecular formula C14H15FN2O2S and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
PubChem CID64862802
Molecular FormulaC14H15FN2O2S
Molecular Weight294.35 g/mol
Exact Mass294.08
IUPAC Name2-[1-(4-fluorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
SMILESCC(C)c1cnc(SCC(=O)O)n1-c1ccc(F)cc1
InChIInChI=1S/C14H15FN2O2S/c1-9(2)12-7-16-14(20-8-13(18)19)17(12)11-5-3-10(15)4-6-11/h3-7,9H,8H2,1-2H3,(H,18,19)
InChIKeyYFUPRXBPAGOUCP-UHFFFAOYSA-N
XLogP3.31
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(4-fluorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid (CID 64862802) is 2-[1-(4-fluorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(4-fluorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(4-fluorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid is CC(C)c1cnc(SCC(=O)O)n1-c1ccc(F)cc1.
What is the InChIKey of 2-[1-(4-fluorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is YFUPRXBPAGOUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2S/c1-9(2)12-7-16-14(20-8-13(18)19)17(12)11-5-3-10(15)4-6-11/h3-7,9H,8H2,1-2H3,(H,18,19).
What are the key properties of 2-[1-(4-fluorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?
2-[1-(4-fluorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 294.35 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 64862802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).