2-[1-(4-bromo-2-fluorophenyl)imidazol-2-yl]sulfanylacetic acid

C11H8BrFN2O2S — CID 29063556

IUPAC2-[1-(4-bromo-2-fluorophenyl)imidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nccn1-c1ccc(Br)cc1F
InChIInChI=1S/C11H8BrFN2O2S/c12-7-1-2-9(8(13)5-7)15-4-3-14-11(15)18-6-10(16)17/h1-5H,6H2,(H,16,17)
InChIKeyGRVMZJJFPCJENN-UHFFFAOYSA-N
MW331.17 g/mol
LogP2.95
Rot. Bonds4

About 2-[1-(4-bromo-2-fluorophenyl)imidazol-2-yl]sulfanylacetic acid

2-[1-(4-bromo-2-fluorophenyl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 29063556) has the molecular formula C11H8BrFN2O2S and a molecular weight of 331.17 g/mol. Its IUPAC name is 2-[1-(4-bromo-2-fluorophenyl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(4-bromo-2-fluorophenyl)imidazol-2-yl]sulfanylacetic acid
PubChem CID29063556
Molecular FormulaC11H8BrFN2O2S
Molecular Weight331.17 g/mol
Exact Mass329.95
IUPAC Name2-[1-(4-bromo-2-fluorophenyl)imidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nccn1-c1ccc(Br)cc1F
InChIInChI=1S/C11H8BrFN2O2S/c12-7-1-2-9(8(13)5-7)15-4-3-14-11(15)18-6-10(16)17/h1-5H,6H2,(H,16,17)
InChIKeyGRVMZJJFPCJENN-UHFFFAOYSA-N
XLogP2.95
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-2-fluorophenyl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(4-bromo-2-fluorophenyl)imidazol-2-yl]sulfanylacetic acid (CID 29063556) is 2-[1-(4-bromo-2-fluorophenyl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(4-bromo-2-fluorophenyl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(4-bromo-2-fluorophenyl)imidazol-2-yl]sulfanylacetic acid is O=C(O)CSc1nccn1-c1ccc(Br)cc1F.
What is the InChIKey of 2-[1-(4-bromo-2-fluorophenyl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is GRVMZJJFPCJENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrFN2O2S/c12-7-1-2-9(8(13)5-7)15-4-3-14-11(15)18-6-10(16)17/h1-5H,6H2,(H,16,17).
What are the key properties of 2-[1-(4-bromo-2-fluorophenyl)imidazol-2-yl]sulfanylacetic acid?
2-[1-(4-bromo-2-fluorophenyl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 331.17 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromo-2-fluorophenyl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 29063556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).