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

C11H8ClFN2O3S — CID 118355081

IUPAC3-[[5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
SMILESO=C(O)CCSc1nnc(-c2ccc(F)cc2Cl)o1
InChIInChI=1S/C11H8ClFN2O3S/c12-8-5-6(13)1-2-7(8)10-14-15-11(18-10)19-4-3-9(16)17/h1-2,5H,3-4H2,(H,16,17)
InChIKeyRJXFQBXKDRUSEB-UHFFFAOYSA-N
MW302.71 g/mol
LogP3.10
Rot. Bonds5

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

3-[[5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 118355081) has the molecular formula C11H8ClFN2O3S and a molecular weight of 302.71 g/mol. Its IUPAC name is 3-[[5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
PubChem CID118355081
Molecular FormulaC11H8ClFN2O3S
Molecular Weight302.71 g/mol
Exact Mass301.99
IUPAC Name3-[[5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
SMILESO=C(O)CCSc1nnc(-c2ccc(F)cc2Cl)o1
InChIInChI=1S/C11H8ClFN2O3S/c12-8-5-6(13)1-2-7(8)10-14-15-11(18-10)19-4-3-9(16)17/h1-2,5H,3-4H2,(H,16,17)
InChIKeyRJXFQBXKDRUSEB-UHFFFAOYSA-N
XLogP3.10
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.71
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 861511
3-[5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propanoic acid
CID 54929338
4-[[5-(2-chloro-4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 139568657
4-[[5-(4-chloro-2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 139557966
4-[[5-(2-chloro-4-cyclopropyloxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 139557969
2-[[5-(4-fluoro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 113400037
3-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 9484094
methyl 4-[[5-(2-chloro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate
CID 139557948
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 4562852
ethyl 5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112685436
tert-butyl 4-[[5-(2-chloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate
CID 139557940
3-[(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoic acid
CID 1467896

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid (CID 118355081) is 3-[[5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid is O=C(O)CCSc1nnc(-c2ccc(F)cc2Cl)o1.
What is the InChIKey of 3-[[5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is RJXFQBXKDRUSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN2O3S/c12-8-5-6(13)1-2-7(8)10-14-15-11(18-10)19-4-3-9(16)17/h1-2,5H,3-4H2,(H,16,17).
What are the key properties of 3-[[5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
3-[[5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 302.71 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 118355081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).