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

C10H5BrF2N2O3S — CID 107540960

IUPAC2-[[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc(-c2ccc(F)c(F)c2Br)no1
InChIInChI=1S/C10H5BrF2N2O3S/c11-7-4(1-2-5(12)8(7)13)9-14-10(18-15-9)19-3-6(16)17/h1-2H,3H2,(H,16,17)
InChIKeyDXLNZKYJGUFUDE-UHFFFAOYSA-N
MW351.13 g/mol
LogP2.95
Rot. Bonds4

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

2-[[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid (PubChem CID 107540960) has the molecular formula C10H5BrF2N2O3S and a molecular weight of 351.13 g/mol. Its IUPAC name is 2-[[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
PubChem CID107540960
Molecular FormulaC10H5BrF2N2O3S
Molecular Weight351.13 g/mol
Exact Mass349.92
IUPAC Name2-[[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc(-c2ccc(F)c(F)c2Br)no1
InChIInChI=1S/C10H5BrF2N2O3S/c11-7-4(1-2-5(12)8(7)13)9-14-10(18-15-9)19-3-6(16)17/h1-2H,3H2,(H,16,17)
InChIKeyDXLNZKYJGUFUDE-UHFFFAOYSA-N
XLogP2.95
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.13
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid (CID 107540960) is 2-[[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid is O=C(O)CSc1nc(-c2ccc(F)c(F)c2Br)no1.
What is the InChIKey of 2-[[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The InChIKey is DXLNZKYJGUFUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrF2N2O3S/c11-7-4(1-2-5(12)8(7)13)9-14-10(18-15-9)19-3-6(16)17/h1-2H,3H2,(H,16,17).
What are the key properties of 2-[[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
2-[[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid has a molecular weight of 351.13 g/mol, XLogP of 2.95, 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-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 107540960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).