2-[[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid

C10H6BrFN2O3S — CID 107282811

IUPAC2-[[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc(-c2ccc(F)cc2Br)no1
InChIInChI=1S/C10H6BrFN2O3S/c11-7-3-5(12)1-2-6(7)9-13-10(17-14-9)18-4-8(15)16/h1-3H,4H2,(H,15,16)
InChIKeyVUUBOZDSKGDHIH-UHFFFAOYSA-N
MW333.14 g/mol
LogP2.81
Rot. Bonds4

About 2-[[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid

2-[[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid (PubChem CID 107282811) has the molecular formula C10H6BrFN2O3S and a molecular weight of 333.14 g/mol. Its IUPAC name is 2-[[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
PubChem CID107282811
Molecular FormulaC10H6BrFN2O3S
Molecular Weight333.14 g/mol
Exact Mass331.93
IUPAC Name2-[[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc(-c2ccc(F)cc2Br)no1
InChIInChI=1S/C10H6BrFN2O3S/c11-7-3-5(12)1-2-6(7)9-13-10(17-14-9)18-4-8(15)16/h1-3H,4H2,(H,15,16)
InChIKeyVUUBOZDSKGDHIH-UHFFFAOYSA-N
XLogP2.81
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.14
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid (CID 107282811) is 2-[[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid is O=C(O)CSc1nc(-c2ccc(F)cc2Br)no1.
What is the InChIKey of 2-[[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The InChIKey is VUUBOZDSKGDHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrFN2O3S/c11-7-3-5(12)1-2-6(7)9-13-10(17-14-9)18-4-8(15)16/h1-3H,4H2,(H,15,16).
What are the key properties of 2-[[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
2-[[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid has a molecular weight of 333.14 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 107282811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).