2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropanoic acid

C11H12N2O4S — CID 81230163

IUPAC2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropanoic acid
SMILESCC(C)(SCc1nnc(-c2ccco2)o1)C(=O)O
InChIInChI=1S/C11H12N2O4S/c1-11(2,10(14)15)18-6-8-12-13-9(17-8)7-4-3-5-16-7/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyCHBLFWHIAADXBM-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.43
Rot. Bonds5

About 2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropanoic acid

2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropanoic acid (PubChem CID 81230163) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropanoic acid
PubChem CID81230163
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropanoic acid
SMILESCC(C)(SCc1nnc(-c2ccco2)o1)C(=O)O
InChIInChI=1S/C11H12N2O4S/c1-11(2,10(14)15)18-6-8-12-13-9(17-8)7-4-3-5-16-7/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyCHBLFWHIAADXBM-UHFFFAOYSA-N
XLogP2.43
TPSA89.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropanoic acid
CID 81228990
2-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-2-methylpropanoic acid
CID 81230209
2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2-methylpropanoic acid
CID 81229763
4-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]butanoic acid
CID 55005935
2-(chloromethyl)-5-(furan-2-yl)-1,3,4-oxadiazole
CID 3689757
2-(bromomethyl)-5-(furan-2-yl)-1,3,4-oxadiazole
CID 81222446
2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methylamino]-3-methylbutanoic acid
CID 43468410
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 2-phenoxyacetate
CID 7980221
methyl 2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methylamino]-2-methylpentanoate
CID 56792346
2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methylamino]pentanoic acid
CID 43631812
2-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]ethanethiol
CID 82158215
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-methylphenoxy)propanoate
CID 9139477

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropanoic acid (CID 81230163) is 2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropanoic acid is CC(C)(SCc1nnc(-c2ccco2)o1)C(=O)O.
What is the InChIKey of 2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropanoic acid?
The InChIKey is CHBLFWHIAADXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c1-11(2,10(14)15)18-6-8-12-13-9(17-8)7-4-3-5-16-7/h3-5H,6H2,1-2H3,(H,14,15).
What are the key properties of 2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropanoic acid?
2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropanoic acid has a molecular weight of 268.29 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 81230163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).