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

C12H12N2O4S — CID 6472748

IUPAC3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
SMILESCOc1ccc(-c2nnc(SCCC(=O)O)o2)cc1
InChIInChI=1S/C12H12N2O4S/c1-17-9-4-2-8(3-5-9)11-13-14-12(18-11)19-7-6-10(15)16/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyWZKUVLBCMYBUKG-UHFFFAOYSA-N
MW280.31 g/mol
LogP2.31
Rot. Bonds6

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

3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 6472748) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is 3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
PubChem CID6472748
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
SMILESCOc1ccc(-c2nnc(SCCC(=O)O)o2)cc1
InChIInChI=1S/C12H12N2O4S/c1-17-9-4-2-8(3-5-9)11-13-14-12(18-11)19-7-6-10(15)16/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyWZKUVLBCMYBUKG-UHFFFAOYSA-N
XLogP2.31
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid (CID 6472748) is 3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid is COc1ccc(-c2nnc(SCCC(=O)O)o2)cc1.
What is the InChIKey of 3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is WZKUVLBCMYBUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-17-9-4-2-8(3-5-9)11-13-14-12(18-11)19-7-6-10(15)16/h2-5H,6-7H2,1H3,(H,15,16).
What are the key properties of 3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 280.31 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 6472748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).