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

C17H20F2N2O2S — CID 67559608

IUPAC3-[5-(3,5-difluorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazol-2-yl]propanoic acid
SMILESCCn1c(CCC(=O)O)nc(C(C)C)c1Sc1cc(F)cc(F)c1
InChIInChI=1S/C17H20F2N2O2S/c1-4-21-14(5-6-15(22)23)20-16(10(2)3)17(21)24-13-8-11(18)7-12(19)9-13/h7-10H,4-6H2,1-3H3,(H,22,23)
InChIKeyOFAUMWBCBIGQGT-UHFFFAOYSA-N
MW354.42 g/mol
LogP4.47
Rot. Bonds7

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

3-[5-(3,5-difluorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazol-2-yl]propanoic acid (PubChem CID 67559608) has the molecular formula C17H20F2N2O2S and a molecular weight of 354.42 g/mol. Its IUPAC name is 3-[5-(3,5-difluorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(3,5-difluorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazol-2-yl]propanoic acid
PubChem CID67559608
Molecular FormulaC17H20F2N2O2S
Molecular Weight354.42 g/mol
Exact Mass354.12
IUPAC Name3-[5-(3,5-difluorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazol-2-yl]propanoic acid
SMILESCCn1c(CCC(=O)O)nc(C(C)C)c1Sc1cc(F)cc(F)c1
InChIInChI=1S/C17H20F2N2O2S/c1-4-21-14(5-6-15(22)23)20-16(10(2)3)17(21)24-13-8-11(18)7-12(19)9-13/h7-10H,4-6H2,1-3H3,(H,22,23)
InChIKeyOFAUMWBCBIGQGT-UHFFFAOYSA-N
XLogP4.47
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,5-difluorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(3,5-difluorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazol-2-yl]propanoic acid (CID 67559608) is 3-[5-(3,5-difluorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(3,5-difluorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(3,5-difluorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazol-2-yl]propanoic acid is CCn1c(CCC(=O)O)nc(C(C)C)c1Sc1cc(F)cc(F)c1.
What is the InChIKey of 3-[5-(3,5-difluorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazol-2-yl]propanoic acid?
The InChIKey is OFAUMWBCBIGQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N2O2S/c1-4-21-14(5-6-15(22)23)20-16(10(2)3)17(21)24-13-8-11(18)7-12(19)9-13/h7-10H,4-6H2,1-3H3,(H,22,23).
What are the key properties of 3-[5-(3,5-difluorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazol-2-yl]propanoic acid?
3-[5-(3,5-difluorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazol-2-yl]propanoic acid has a molecular weight of 354.42 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,5-difluorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazol-2-yl]propanoic acid is sourced from PubChem (CID 67559608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).