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

C13H14N2O4S — CID 39403307

IUPAC2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
SMILESCc1ccc(C)c(OCc2nnc(SCC(=O)O)o2)c1
InChIInChI=1S/C13H14N2O4S/c1-8-3-4-9(2)10(5-8)18-6-11-14-15-13(19-11)20-7-12(16)17/h3-5H,6-7H2,1-2H3,(H,16,17)
InChIKeyWQOSUIFZLYAUON-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.44
Rot. Bonds6

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

2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 39403307) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
PubChem CID39403307
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
SMILESCc1ccc(C)c(OCc2nnc(SCC(=O)O)o2)c1
InChIInChI=1S/C13H14N2O4S/c1-8-3-4-9(2)10(5-8)18-6-11-14-15-13(19-11)20-7-12(16)17/h3-5H,6-7H2,1-2H3,(H,16,17)
InChIKeyWQOSUIFZLYAUON-UHFFFAOYSA-N
XLogP2.44
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone
CID 39606908
2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 112786963
2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethyl-N-phenylacetamide
CID 35989769
N-cycloheptyl-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 112786968
2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 78815183
2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 112786873
2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 78833592
2-[(2,5-dimethylphenoxy)methyl]-5-(2-phenylethylsulfanyl)-1,3,4-oxadiazole
CID 112786908
N-(5-chloro-2-pyridinyl)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 112786877
4-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1H-pyrimidin-6-one
CID 154772580
2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 112786948
4-[2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-N-phenylpiperazine-1-carboxamide
CID 27277604

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid (CID 39403307) is 2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid is Cc1ccc(C)c(OCc2nnc(SCC(=O)O)o2)c1.
What is the InChIKey of 2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is WQOSUIFZLYAUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-8-3-4-9(2)10(5-8)18-6-11-14-15-13(19-11)20-7-12(16)17/h3-5H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 294.33 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 39403307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).