2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid

C12H12N2O5S — CID 862354

IUPAC2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
SMILESCOc1cccc(OCc2nnc(SCC(=O)O)o2)c1
InChIInChI=1S/C12H12N2O5S/c1-17-8-3-2-4-9(5-8)18-6-10-13-14-12(19-10)20-7-11(15)16/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyHOSUHNAFOIRUOY-UHFFFAOYSA-N
MW296.30 g/mol
LogP1.83
Rot. Bonds7

About 2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid

2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 862354) has the molecular formula C12H12N2O5S and a molecular weight of 296.30 g/mol. Its IUPAC name is 2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
PubChem CID862354
Molecular FormulaC12H12N2O5S
Molecular Weight296.30 g/mol
Exact Mass296.05
IUPAC Name2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
SMILESCOc1cccc(OCc2nnc(SCC(=O)O)o2)c1
InChIInChI=1S/C12H12N2O5S/c1-17-8-3-2-4-9(5-8)18-6-10-13-14-12(19-10)20-7-11(15)16/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyHOSUHNAFOIRUOY-UHFFFAOYSA-N
XLogP1.83
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid (CID 862354) is 2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid is COc1cccc(OCc2nnc(SCC(=O)O)o2)c1.
What is the InChIKey of 2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is HOSUHNAFOIRUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5S/c1-17-8-3-2-4-9(5-8)18-6-10-13-14-12(19-10)20-7-11(15)16/h2-5H,6-7H2,1H3,(H,15,16).
What are the key properties of 2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 296.30 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 862354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).