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

C13H14N2O5S — CID 53263716

IUPAC2-[[5-[1-(3-methoxyphenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
SMILESCOc1cccc(OC(C)c2nnc(SCC(=O)O)o2)c1
InChIInChI=1S/C13H14N2O5S/c1-8(19-10-5-3-4-9(6-10)18-2)12-14-15-13(20-12)21-7-11(16)17/h3-6,8H,7H2,1-2H3,(H,16,17)
InChIKeyHHQNDRNCCVPUCZ-UHFFFAOYSA-N
MW310.33 g/mol
LogP2.39
Rot. Bonds7

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

2-[[5-[1-(3-methoxyphenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 53263716) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is 2-[[5-[1-(3-methoxyphenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[1-(3-methoxyphenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
PubChem CID53263716
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Name2-[[5-[1-(3-methoxyphenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
SMILESCOc1cccc(OC(C)c2nnc(SCC(=O)O)o2)c1
InChIInChI=1S/C13H14N2O5S/c1-8(19-10-5-3-4-9(6-10)18-2)12-14-15-13(20-12)21-7-11(16)17/h3-6,8H,7H2,1-2H3,(H,16,17)
InChIKeyHHQNDRNCCVPUCZ-UHFFFAOYSA-N
XLogP2.39
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 861528
2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53263728
2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7957782
2-[[5-(2-methyl-1-phenylbutyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 43148602
propan-2-yl 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 861527
2-[(5-butan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetic acid
CID 43148603
1-(4-methoxyphenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 3555224
2-[[5-[1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
CID 24573617
2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-naphthalen-2-ylethanone
CID 41061621
N-benzyl-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7405326
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 9484318
3-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 862358

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(3-methoxyphenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[1-(3-methoxyphenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid (CID 53263716) is 2-[[5-[1-(3-methoxyphenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[1-(3-methoxyphenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[1-(3-methoxyphenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid is COc1cccc(OC(C)c2nnc(SCC(=O)O)o2)c1.
What is the InChIKey of 2-[[5-[1-(3-methoxyphenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is HHQNDRNCCVPUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5S/c1-8(19-10-5-3-4-9(6-10)18-2)12-14-15-13(20-12)21-7-11(16)17/h3-6,8H,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[[5-[1-(3-methoxyphenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-[1-(3-methoxyphenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 310.33 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-(3-methoxyphenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 53263716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).