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

C10H10N2O4S — CID 43245014

IUPAC3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1nc(-c2ccco2)no1
InChIInChI=1S/C10H10N2O4S/c13-9(14)3-5-17-6-8-11-10(12-16-8)7-2-1-4-15-7/h1-2,4H,3,5-6H2,(H,13,14)
InChIKeyWADBHCYZFZOWSV-UHFFFAOYSA-N
MW254.27 g/mol
LogP2.04
Rot. Bonds6

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

3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid (PubChem CID 43245014) has the molecular formula C10H10N2O4S and a molecular weight of 254.27 g/mol. Its IUPAC name is 3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
PubChem CID43245014
Molecular FormulaC10H10N2O4S
Molecular Weight254.27 g/mol
Exact Mass254.04
IUPAC Name3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1nc(-c2ccco2)no1
InChIInChI=1S/C10H10N2O4S/c13-9(14)3-5-17-6-8-11-10(12-16-8)7-2-1-4-15-7/h1-2,4H,3,5-6H2,(H,13,14)
InChIKeyWADBHCYZFZOWSV-UHFFFAOYSA-N
XLogP2.04
TPSA89.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
CID 43241511
3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-methylpropan-1-amine
CID 66224314
3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylamino]propanoic acid
CID 60833607
[5-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
CID 102630271
3-(furan-2-yl)-1,2,4-oxadiazole-5-carboxylic acid
CID 28806052
3-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2,2-dimethylpropanoic acid
CID 119249678
3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-piperidin-1-ylpropan-1-one
CID 36656689
2-[ethyl-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]amino]-2-methylpropanoic acid
CID 62822562
3,3,3-trifluoro-2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methylpropanoic acid
CID 79789396
(2S)-2-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]propanoic acid
CID 119238162
5-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-(furan-2-yl)-1,2,4-oxadiazole
CID 47153877
4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-ol
CID 79193177

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid (CID 43245014) is 3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid is O=C(O)CCSCc1nc(-c2ccco2)no1.
What is the InChIKey of 3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid?
The InChIKey is WADBHCYZFZOWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4S/c13-9(14)3-5-17-6-8-11-10(12-16-8)7-2-1-4-15-7/h1-2,4H,3,5-6H2,(H,13,14).
What are the key properties of 3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid?
3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid has a molecular weight of 254.27 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 43245014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).