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

C12H12N2O4S — CID 62957229

IUPAC2-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
SMILESCCOc1cccc(-c2noc(SCC(=O)O)n2)c1
InChIInChI=1S/C12H12N2O4S/c1-2-17-9-5-3-4-8(6-9)11-13-12(18-14-11)19-7-10(15)16/h3-6H,2,7H2,1H3,(H,15,16)
InChIKeyCIHJDNGLEFGBIO-UHFFFAOYSA-N
MW280.31 g/mol
LogP2.31
Rot. Bonds6

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

2-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid (PubChem CID 62957229) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is 2-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
PubChem CID62957229
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name2-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
SMILESCCOc1cccc(-c2noc(SCC(=O)O)n2)c1
InChIInChI=1S/C12H12N2O4S/c1-2-17-9-5-3-4-8(6-9)11-13-12(18-14-11)19-7-10(15)16/h3-6H,2,7H2,1H3,(H,15,16)
InChIKeyCIHJDNGLEFGBIO-UHFFFAOYSA-N
XLogP2.31
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 ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

5-chloro-3-(3-ethoxyphenyl)-1,2,4-oxadiazole
CID 60984808
2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)sulfanyl]acetic acid
CID 62955994
2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 21403822
2-[[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 106951269
3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 63346032
1-amino-1-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 43519296
2-[[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 114331132
2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 112682859
2-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine
CID 62818337
N-ethyl-N-[(4-methoxyphenyl)methyl]-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetamide
CID 75448130
3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80539968
4-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63346128

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid (CID 62957229) is 2-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid is CCOc1cccc(-c2noc(SCC(=O)O)n2)c1.
What is the InChIKey of 2-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The InChIKey is CIHJDNGLEFGBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-2-17-9-5-3-4-8(6-9)11-13-12(18-14-11)19-7-10(15)16/h3-6H,2,7H2,1H3,(H,15,16).
What are the key properties of 2-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
2-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid has a molecular weight of 280.31 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 62957229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).