2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propan-2-ylphenyl)ethanone

C18H22N2O4S2 — CID 43015556

IUPAC2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propan-2-ylphenyl)ethanone
SMILESCC(C)c1ccc(C(=O)CSc2nnc(CC3CCS(=O)(=O)C3)o2)cc1
InChIInChI=1S/C18H22N2O4S2/c1-12(2)14-3-5-15(6-4-14)16(21)10-25-18-20-19-17(24-18)9-13-7-8-26(22,23)11-13/h3-6,12-13H,7-11H2,1-2H3
InChIKeyRAIXBDFCLHZVBF-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.15
Rot. Bonds7

About 2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propan-2-ylphenyl)ethanone

2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propan-2-ylphenyl)ethanone (PubChem CID 43015556) has the molecular formula C18H22N2O4S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propan-2-ylphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propan-2-ylphenyl)ethanone
PubChem CID43015556
Molecular FormulaC18H22N2O4S2
Molecular Weight394.52 g/mol
Exact Mass394.10
IUPAC Name2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propan-2-ylphenyl)ethanone
SMILESCC(C)c1ccc(C(=O)CSc2nnc(CC3CCS(=O)(=O)C3)o2)cc1
InChIInChI=1S/C18H22N2O4S2/c1-12(2)14-3-5-15(6-4-14)16(21)10-25-18-20-19-17(24-18)9-13-7-8-26(22,23)11-13/h3-6,12-13H,7-11H2,1-2H3
InChIKeyRAIXBDFCLHZVBF-UHFFFAOYSA-N
XLogP3.15
TPSA90.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propan-2-ylphenyl)ethanone?
The IUPAC name of 2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propan-2-ylphenyl)ethanone (CID 43015556) is 2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propan-2-ylphenyl)ethanone.
What is the SMILES notation for 2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propan-2-ylphenyl)ethanone?
The canonical SMILES for 2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propan-2-ylphenyl)ethanone is CC(C)c1ccc(C(=O)CSc2nnc(CC3CCS(=O)(=O)C3)o2)cc1.
What is the InChIKey of 2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propan-2-ylphenyl)ethanone?
The InChIKey is RAIXBDFCLHZVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S2/c1-12(2)14-3-5-15(6-4-14)16(21)10-25-18-20-19-17(24-18)9-13-7-8-26(22,23)11-13/h3-6,12-13H,7-11H2,1-2H3.
What are the key properties of 2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propan-2-ylphenyl)ethanone?
2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propan-2-ylphenyl)ethanone has a molecular weight of 394.52 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propan-2-ylphenyl)ethanone is sourced from PubChem (CID 43015556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).