3-[[1-[3-(4-methylsulfanylphenyl)propanoyl]azetidin-3-yl]methyl]-1,3-oxazolidine-2,4-dione

C17H20N2O4S — CID 119105356

IUPAC3-[[1-[3-(4-methylsulfanylphenyl)propanoyl]azetidin-3-yl]methyl]-1,3-oxazolidine-2,4-dione
SMILESCSc1ccc(CCC(=O)N2CC(CN3C(=O)COC3=O)C2)cc1
InChIInChI=1S/C17H20N2O4S/c1-24-14-5-2-12(3-6-14)4-7-15(20)18-8-13(9-18)10-19-16(21)11-23-17(19)22/h2-3,5-6,13H,4,7-11H2,1H3
InChIKeyOZSQSWMGYAIGMH-UHFFFAOYSA-N
MW348.42 g/mol
LogP1.78
Rot. Bonds6

About 3-[[1-[3-(4-methylsulfanylphenyl)propanoyl]azetidin-3-yl]methyl]-1,3-oxazolidine-2,4-dione

3-[[1-[3-(4-methylsulfanylphenyl)propanoyl]azetidin-3-yl]methyl]-1,3-oxazolidine-2,4-dione (PubChem CID 119105356) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is 3-[[1-[3-(4-methylsulfanylphenyl)propanoyl]azetidin-3-yl]methyl]-1,3-oxazolidine-2,4-dione.

Molecular Properties

Compound Name3-[[1-[3-(4-methylsulfanylphenyl)propanoyl]azetidin-3-yl]methyl]-1,3-oxazolidine-2,4-dione
PubChem CID119105356
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name3-[[1-[3-(4-methylsulfanylphenyl)propanoyl]azetidin-3-yl]methyl]-1,3-oxazolidine-2,4-dione
SMILESCSc1ccc(CCC(=O)N2CC(CN3C(=O)COC3=O)C2)cc1
InChIInChI=1S/C17H20N2O4S/c1-24-14-5-2-12(3-6-14)4-7-15(20)18-8-13(9-18)10-19-16(21)11-23-17(19)22/h2-3,5-6,13H,4,7-11H2,1H3
InChIKeyOZSQSWMGYAIGMH-UHFFFAOYSA-N
XLogP1.78
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[3-(4-methylsulfanylphenyl)propanoyl]azetidin-3-yl]methyl]-1,3-oxazolidine-2,4-dione?
The IUPAC name of 3-[[1-[3-(4-methylsulfanylphenyl)propanoyl]azetidin-3-yl]methyl]-1,3-oxazolidine-2,4-dione (CID 119105356) is 3-[[1-[3-(4-methylsulfanylphenyl)propanoyl]azetidin-3-yl]methyl]-1,3-oxazolidine-2,4-dione.
What is the SMILES notation for 3-[[1-[3-(4-methylsulfanylphenyl)propanoyl]azetidin-3-yl]methyl]-1,3-oxazolidine-2,4-dione?
The canonical SMILES for 3-[[1-[3-(4-methylsulfanylphenyl)propanoyl]azetidin-3-yl]methyl]-1,3-oxazolidine-2,4-dione is CSc1ccc(CCC(=O)N2CC(CN3C(=O)COC3=O)C2)cc1.
What is the InChIKey of 3-[[1-[3-(4-methylsulfanylphenyl)propanoyl]azetidin-3-yl]methyl]-1,3-oxazolidine-2,4-dione?
The InChIKey is OZSQSWMGYAIGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-24-14-5-2-12(3-6-14)4-7-15(20)18-8-13(9-18)10-19-16(21)11-23-17(19)22/h2-3,5-6,13H,4,7-11H2,1H3.
What are the key properties of 3-[[1-[3-(4-methylsulfanylphenyl)propanoyl]azetidin-3-yl]methyl]-1,3-oxazolidine-2,4-dione?
3-[[1-[3-(4-methylsulfanylphenyl)propanoyl]azetidin-3-yl]methyl]-1,3-oxazolidine-2,4-dione has a molecular weight of 348.42 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[3-(4-methylsulfanylphenyl)propanoyl]azetidin-3-yl]methyl]-1,3-oxazolidine-2,4-dione is sourced from PubChem (CID 119105356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).