2-[1-(3,4-difluorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid

C14H14F2N2O2S — CID 64863383

IUPAC2-[1-(3,4-difluorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
SMILESCC(C)c1cnc(SCC(=O)O)n1-c1ccc(F)c(F)c1
InChIInChI=1S/C14H14F2N2O2S/c1-8(2)12-6-17-14(21-7-13(19)20)18(12)9-3-4-10(15)11(16)5-9/h3-6,8H,7H2,1-2H3,(H,19,20)
InChIKeyUHAJTOPMOHSQCV-UHFFFAOYSA-N
MW312.34 g/mol
LogP3.45
Rot. Bonds5

About 2-[1-(3,4-difluorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid

2-[1-(3,4-difluorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid (PubChem CID 64863383) has the molecular formula C14H14F2N2O2S and a molecular weight of 312.34 g/mol. Its IUPAC name is 2-[1-(3,4-difluorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(3,4-difluorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
PubChem CID64863383
Molecular FormulaC14H14F2N2O2S
Molecular Weight312.34 g/mol
Exact Mass312.07
IUPAC Name2-[1-(3,4-difluorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
SMILESCC(C)c1cnc(SCC(=O)O)n1-c1ccc(F)c(F)c1
InChIInChI=1S/C14H14F2N2O2S/c1-8(2)12-6-17-14(21-7-13(19)20)18(12)9-3-4-10(15)11(16)5-9/h3-6,8H,7H2,1-2H3,(H,19,20)
InChIKeyUHAJTOPMOHSQCV-UHFFFAOYSA-N
XLogP3.45
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-difluorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(3,4-difluorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid (CID 64863383) is 2-[1-(3,4-difluorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(3,4-difluorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(3,4-difluorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid is CC(C)c1cnc(SCC(=O)O)n1-c1ccc(F)c(F)c1.
What is the InChIKey of 2-[1-(3,4-difluorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is UHAJTOPMOHSQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O2S/c1-8(2)12-6-17-14(21-7-13(19)20)18(12)9-3-4-10(15)11(16)5-9/h3-6,8H,7H2,1-2H3,(H,19,20).
What are the key properties of 2-[1-(3,4-difluorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?
2-[1-(3,4-difluorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 312.34 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-difluorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 64863383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).