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

C14H14N2O4S — CID 115337494

IUPAC2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanone
SMILESO=C(Cc1nc(C2CCS(=O)(=O)C2)no1)c1ccccc1
InChIInChI=1S/C14H14N2O4S/c17-12(10-4-2-1-3-5-10)8-13-15-14(16-20-13)11-6-7-21(18,19)9-11/h1-5,11H,6-9H2
InChIKeyQFWHOILOOSBYEA-UHFFFAOYSA-N
MW306.34 g/mol
LogP1.40
Rot. Bonds4

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

2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanone (PubChem CID 115337494) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanone
PubChem CID115337494
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanone
SMILESO=C(Cc1nc(C2CCS(=O)(=O)C2)no1)c1ccccc1
InChIInChI=1S/C14H14N2O4S/c17-12(10-4-2-1-3-5-10)8-13-15-14(16-20-13)11-6-7-21(18,19)9-11/h1-5,11H,6-9H2
InChIKeyQFWHOILOOSBYEA-UHFFFAOYSA-N
XLogP1.40
TPSA90.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanone?
The IUPAC name of 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanone (CID 115337494) is 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanone.
What is the SMILES notation for 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanone?
The canonical SMILES for 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanone is O=C(Cc1nc(C2CCS(=O)(=O)C2)no1)c1ccccc1.
What is the InChIKey of 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanone?
The InChIKey is QFWHOILOOSBYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c17-12(10-4-2-1-3-5-10)8-13-15-14(16-20-13)11-6-7-21(18,19)9-11/h1-5,11H,6-9H2.
What are the key properties of 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanone?
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanone has a molecular weight of 306.34 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanone is sourced from PubChem (CID 115337494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).