1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1,1-dioxothiolan-3-yl)acetate

C17H20N2O5S — CID 43033235

IUPAC1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1,1-dioxothiolan-3-yl)acetate
SMILESCc1ccc(-c2nnc(C(C)OC(=O)CC3CCS(=O)(=O)C3)o2)cc1
InChIInChI=1S/C17H20N2O5S/c1-11-3-5-14(6-4-11)17-19-18-16(24-17)12(2)23-15(20)9-13-7-8-25(21,22)10-13/h3-6,12-13H,7-10H2,1-2H3
InChIKeyDLLXMAKJGOJMOL-UHFFFAOYSA-N
MW364.42 g/mol
LogP2.47
Rot. Bonds5

About 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1,1-dioxothiolan-3-yl)acetate

1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1,1-dioxothiolan-3-yl)acetate (PubChem CID 43033235) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1,1-dioxothiolan-3-yl)acetate.

Molecular Properties

Compound Name1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1,1-dioxothiolan-3-yl)acetate
PubChem CID43033235
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1,1-dioxothiolan-3-yl)acetate
SMILESCc1ccc(-c2nnc(C(C)OC(=O)CC3CCS(=O)(=O)C3)o2)cc1
InChIInChI=1S/C17H20N2O5S/c1-11-3-5-14(6-4-11)17-19-18-16(24-17)12(2)23-15(20)9-13-7-8-25(21,22)10-13/h3-6,12-13H,7-10H2,1-2H3
InChIKeyDLLXMAKJGOJMOL-UHFFFAOYSA-N
XLogP2.47
TPSA99.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1,1-dioxothiolan-3-yl)acetate?
The IUPAC name of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1,1-dioxothiolan-3-yl)acetate (CID 43033235) is 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1,1-dioxothiolan-3-yl)acetate.
What is the SMILES notation for 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1,1-dioxothiolan-3-yl)acetate?
The canonical SMILES for 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1,1-dioxothiolan-3-yl)acetate is Cc1ccc(-c2nnc(C(C)OC(=O)CC3CCS(=O)(=O)C3)o2)cc1.
What is the InChIKey of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1,1-dioxothiolan-3-yl)acetate?
The InChIKey is DLLXMAKJGOJMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-11-3-5-14(6-4-11)17-19-18-16(24-17)12(2)23-15(20)9-13-7-8-25(21,22)10-13/h3-6,12-13H,7-10H2,1-2H3.
What are the key properties of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1,1-dioxothiolan-3-yl)acetate?
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1,1-dioxothiolan-3-yl)acetate has a molecular weight of 364.42 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1,1-dioxothiolan-3-yl)acetate is sourced from PubChem (CID 43033235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).