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

C14H15ClN2O4S — CID 139568657

IUPAC4-[[5-(2-chloro-4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
SMILESCCOc1ccc(-c2nnc(SCCCC(=O)O)o2)c(Cl)c1
InChIInChI=1S/C14H15ClN2O4S/c1-2-20-9-5-6-10(11(15)8-9)13-16-17-14(21-13)22-7-3-4-12(18)19/h5-6,8H,2-4,7H2,1H3,(H,18,19)
InChIKeyUTOAAHPWBCEUDK-UHFFFAOYSA-N
MW342.80 g/mol
LogP3.75
Rot. Bonds8

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

4-[[5-(2-chloro-4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid (PubChem CID 139568657) has the molecular formula C14H15ClN2O4S and a molecular weight of 342.80 g/mol. Its IUPAC name is 4-[[5-(2-chloro-4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[[5-(2-chloro-4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
PubChem CID139568657
Molecular FormulaC14H15ClN2O4S
Molecular Weight342.80 g/mol
Exact Mass342.04
IUPAC Name4-[[5-(2-chloro-4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
SMILESCCOc1ccc(-c2nnc(SCCCC(=O)O)o2)c(Cl)c1
InChIInChI=1S/C14H15ClN2O4S/c1-2-20-9-5-6-10(11(15)8-9)13-16-17-14(21-13)22-7-3-4-12(18)19/h5-6,8H,2-4,7H2,1H3,(H,18,19)
InChIKeyUTOAAHPWBCEUDK-UHFFFAOYSA-N
XLogP3.75
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.80
LogP ≤ 53.75
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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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-chloro-4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid?
The IUPAC name of 4-[[5-(2-chloro-4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid (CID 139568657) is 4-[[5-(2-chloro-4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid.
What is the SMILES notation for 4-[[5-(2-chloro-4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid?
The canonical SMILES for 4-[[5-(2-chloro-4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid is CCOc1ccc(-c2nnc(SCCCC(=O)O)o2)c(Cl)c1.
What is the InChIKey of 4-[[5-(2-chloro-4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid?
The InChIKey is UTOAAHPWBCEUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O4S/c1-2-20-9-5-6-10(11(15)8-9)13-16-17-14(21-13)22-7-3-4-12(18)19/h5-6,8H,2-4,7H2,1H3,(H,18,19).
What are the key properties of 4-[[5-(2-chloro-4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid?
4-[[5-(2-chloro-4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid has a molecular weight of 342.80 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-chloro-4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid is sourced from PubChem (CID 139568657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).