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

C12H12N2O4S — CID 55152146

IUPAC2-[[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
SMILESCOc1ccc(Cc2noc(SCC(=O)O)n2)cc1
InChIInChI=1S/C12H12N2O4S/c1-17-9-4-2-8(3-5-9)6-10-13-12(18-14-10)19-7-11(15)16/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyACEHIVOCFHJWGD-UHFFFAOYSA-N
MW280.31 g/mol
LogP1.85
Rot. Bonds6

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

2-[[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid (PubChem CID 55152146) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is 2-[[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
PubChem CID55152146
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name2-[[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
SMILESCOc1ccc(Cc2noc(SCC(=O)O)n2)cc1
InChIInChI=1S/C12H12N2O4S/c1-17-9-4-2-8(3-5-9)6-10-13-12(18-14-10)19-7-11(15)16/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyACEHIVOCFHJWGD-UHFFFAOYSA-N
XLogP1.85
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 ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 9484318
1-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanone
CID 63345474
2-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]acetic acid
CID 115079127
2-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 62956165
3-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-oxadiazole
CID 12762723
1-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
CID 63345344
1,1-difluoro-3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63345472
2-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 113427915
1-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 61375320
2-[2-[(4-methoxyphenyl)methyl]-4,6-dimethylpyrimidin-5-yl]acetic acid
CID 61373629
2-[[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 79197731
2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 21403822

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid (CID 55152146) is 2-[[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid is COc1ccc(Cc2noc(SCC(=O)O)n2)cc1.
What is the InChIKey of 2-[[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The InChIKey is ACEHIVOCFHJWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-17-9-4-2-8(3-5-9)6-10-13-12(18-14-10)19-7-11(15)16/h2-5H,6-7H2,1H3,(H,15,16).
What are the key properties of 2-[[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
2-[[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid has a molecular weight of 280.31 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 55152146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).