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

C10H5F3N2O3S — CID 79749730

IUPAC2-[[5-(2,3,4-trifluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2ccc(F)c(F)c2F)o1
InChIInChI=1S/C10H5F3N2O3S/c11-5-2-1-4(7(12)8(5)13)9-14-15-10(18-9)19-3-6(16)17/h1-2H,3H2,(H,16,17)
InChIKeyZJWWGFCTTOYROL-UHFFFAOYSA-N
MW290.22 g/mol
LogP2.33
Rot. Bonds4

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

2-[[5-(2,3,4-trifluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 79749730) has the molecular formula C10H5F3N2O3S and a molecular weight of 290.22 g/mol. Its IUPAC name is 2-[[5-(2,3,4-trifluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(2,3,4-trifluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
PubChem CID79749730
Molecular FormulaC10H5F3N2O3S
Molecular Weight290.22 g/mol
Exact Mass290.00
IUPAC Name2-[[5-(2,3,4-trifluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2ccc(F)c(F)c2F)o1
InChIInChI=1S/C10H5F3N2O3S/c11-5-2-1-4(7(12)8(5)13)9-14-15-10(18-9)19-3-6(16)17/h1-2H,3H2,(H,16,17)
InChIKeyZJWWGFCTTOYROL-UHFFFAOYSA-N
XLogP2.33
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.22
LogP ≤ 52.33
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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Related Compounds

2-[[5-(4-fluoro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 113400037
2-[[5-(2-iodophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 29065783
2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 6473393
2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 859864
2-[[5-(4-oxo-1H-pyridin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 136812459
2-[[5-(2,3,4-trifluorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid
CID 79749471
2-[[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 113296094
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 861507
2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 858962
2-[(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetic acid
CID 29065772
2-[(5-quinolin-5-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetic acid
CID 62876224
2-[[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 16537165

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,3,4-trifluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(2,3,4-trifluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid (CID 79749730) is 2-[[5-(2,3,4-trifluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(2,3,4-trifluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(2,3,4-trifluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(-c2ccc(F)c(F)c2F)o1.
What is the InChIKey of 2-[[5-(2,3,4-trifluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is ZJWWGFCTTOYROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3N2O3S/c11-5-2-1-4(7(12)8(5)13)9-14-15-10(18-9)19-3-6(16)17/h1-2H,3H2,(H,16,17).
What are the key properties of 2-[[5-(2,3,4-trifluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-(2,3,4-trifluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 290.22 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,3,4-trifluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 79749730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).