4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methoxyphenol

C13H14N2O5S — CID 136965642

IUPAC4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methoxyphenol
SMILESCOc1cc(-c2nc(C3CCS(=O)(=O)C3)no2)ccc1O
InChIInChI=1S/C13H14N2O5S/c1-19-11-6-8(2-3-10(11)16)13-14-12(15-20-13)9-4-5-21(17,18)7-9/h2-3,6,9,16H,4-5,7H2,1H3
InChIKeyOWZGCYHWYXSPBM-UHFFFAOYSA-N
MW310.33 g/mol
LogP1.35
Rot. Bonds3

About 4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methoxyphenol

4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methoxyphenol (PubChem CID 136965642) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is 4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methoxyphenol
PubChem CID136965642
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Name4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methoxyphenol
SMILESCOc1cc(-c2nc(C3CCS(=O)(=O)C3)no2)ccc1O
InChIInChI=1S/C13H14N2O5S/c1-19-11-6-8(2-3-10(11)16)13-14-12(15-20-13)9-4-5-21(17,18)7-9/h2-3,6,9,16H,4-5,7H2,1H3
InChIKeyOWZGCYHWYXSPBM-UHFFFAOYSA-N
XLogP1.35
TPSA102.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methoxyphenol with MolForge

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Related Compounds

5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methoxyphenol
CID 79732351
4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 115335909
3-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 115335898
2-chloro-5-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 115336002
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-4-methoxyaniline
CID 115411915
2-methoxy-5-[3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]phenol
CID 97160932
4-[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyphenol
CID 136889520
methyl 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetate
CID 115336087
3-chloro-4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 115335833
2-methoxy-5-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63743445
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 115336067
5-(4-fluoro-3-methoxyphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
CID 72911954

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methoxyphenol?
The IUPAC name of 4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methoxyphenol (CID 136965642) is 4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methoxyphenol.
What is the SMILES notation for 4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methoxyphenol?
The canonical SMILES for 4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methoxyphenol is COc1cc(-c2nc(C3CCS(=O)(=O)C3)no2)ccc1O.
What is the InChIKey of 4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methoxyphenol?
The InChIKey is OWZGCYHWYXSPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5S/c1-19-11-6-8(2-3-10(11)16)13-14-12(15-20-13)9-4-5-21(17,18)7-9/h2-3,6,9,16H,4-5,7H2,1H3.
What are the key properties of 4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methoxyphenol?
4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methoxyphenol has a molecular weight of 310.33 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methoxyphenol is sourced from PubChem (CID 136965642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).