2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid

C12H12N2O4S — CID 112682859

IUPAC2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
SMILESCOc1cccc(-c2noc(CSCC(=O)O)n2)c1
InChIInChI=1S/C12H12N2O4S/c1-17-9-4-2-3-8(5-9)12-13-10(18-14-12)6-19-7-11(15)16/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyWLKFHEQXVDRHQE-UHFFFAOYSA-N
MW280.31 g/mol
LogP2.06
Rot. Bonds6

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

2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid (PubChem CID 112682859) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is 2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
PubChem CID112682859
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
SMILESCOc1cccc(-c2noc(CSCC(=O)O)n2)c1
InChIInChI=1S/C12H12N2O4S/c1-17-9-4-2-3-8(5-9)12-13-10(18-14-12)6-19-7-11(15)16/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyWLKFHEQXVDRHQE-UHFFFAOYSA-N
XLogP2.06
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 ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoic acid
CID 62934063
2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetic acid
CID 112683746
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-methoxyphenyl)sulfanylacetate
CID 8550796
3-(3-methoxyphenyl)-5-propyl-1,2,4-oxadiazole
CID 143434606
3-(3-methoxyphenyl)-5-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 55988944
3-(3-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-oxadiazole
CID 2989886
3-(3-methoxyphenyl)-5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 7837039
1-[3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]ethanone
CID 112787991
3-(3-methoxyphenyl)-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 41299285
3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-phenylpropanamide
CID 2041528
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 50874751
2-[[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 106818943

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid (CID 112682859) is 2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid is COc1cccc(-c2noc(CSCC(=O)O)n2)c1.
What is the InChIKey of 2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid?
The InChIKey is WLKFHEQXVDRHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-17-9-4-2-3-8(5-9)12-13-10(18-14-12)6-19-7-11(15)16/h2-5H,6-7H2,1H3,(H,15,16).
What are the key properties of 2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid?
2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid has a molecular weight of 280.31 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid is sourced from PubChem (CID 112682859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).