2-[2-(1-benzofuran-3-yl)-2-oxoethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one

C14H13NO5S — CID 79872752

IUPAC2-[2-(1-benzofuran-3-yl)-2-oxoethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(CC(=O)c2coc3ccccc23)S1(=O)=O
InChIInChI=1S/C14H13NO5S/c1-14(2)13(17)15(21(14,18)19)7-11(16)10-8-20-12-6-4-3-5-9(10)12/h3-6,8H,7H2,1-2H3
InChIKeyYDJBNCVLRVGUHE-UHFFFAOYSA-N
MW307.33 g/mol
LogP1.57
Rot. Bonds3

About 2-[2-(1-benzofuran-3-yl)-2-oxoethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one

2-[2-(1-benzofuran-3-yl)-2-oxoethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 79872752) has the molecular formula C14H13NO5S and a molecular weight of 307.33 g/mol. Its IUPAC name is 2-[2-(1-benzofuran-3-yl)-2-oxoethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-[2-(1-benzofuran-3-yl)-2-oxoethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID79872752
Molecular FormulaC14H13NO5S
Molecular Weight307.33 g/mol
Exact Mass307.05
IUPAC Name2-[2-(1-benzofuran-3-yl)-2-oxoethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(CC(=O)c2coc3ccccc23)S1(=O)=O
InChIInChI=1S/C14H13NO5S/c1-14(2)13(17)15(21(14,18)19)7-11(16)10-8-20-12-6-4-3-5-9(10)12/h3-6,8H,7H2,1-2H3
InChIKeyYDJBNCVLRVGUHE-UHFFFAOYSA-N
XLogP1.57
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-(1-benzofuran-3-yl)-2-oxoethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one with MolForge

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Related Compounds

1-[2-(1-benzofuran-3-yl)-2-oxoethyl]-3,3-dimethylpyrrolidine-2,5-dione
CID 65301721
1-[2-(1-benzofuran-3-yl)-2-oxoethyl]-3-ethylimidazol-2-one
CID 80580957
1-[2-(1-benzofuran-3-yl)-2-oxoethyl]-6-methylpyridin-2-one
CID 62024555
1-[2-(1-benzofuran-3-yl)-2-oxoethyl]-3-methylimidazolidine-2,4,5-trione
CID 62025761
1-[2-(1-benzofuran-3-yl)-2-oxoethyl]azepane-2,7-dione
CID 62024167
3-[2-(1-benzofuran-3-yl)-2-oxoethyl]-4,5-dimethyl-1,3-thiazol-2-one
CID 63312771
4,4-dimethyl-1,1-dioxo-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]thiazetidin-3-one
CID 79873220
1-(1-benzofuran-3-yl)-2-chloroethanone
CID 77174807
CID 89242212
CID 89242212
1-[2-(1-benzofuran-3-yl)-2-oxoethyl]-3-methylpyrrolidine-2,5-dione
CID 62025100
1-(1-benzofuran-3-yl)-2-piperazin-1-ylethanone
CID 62052483
1-(1-benzofuran-3-yl)-2-(2-methylimidazol-1-yl)ethanone
CID 43797949

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzofuran-3-yl)-2-oxoethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-[2-(1-benzofuran-3-yl)-2-oxoethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 79872752) is 2-[2-(1-benzofuran-3-yl)-2-oxoethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-[2-(1-benzofuran-3-yl)-2-oxoethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-[2-(1-benzofuran-3-yl)-2-oxoethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CC1(C)C(=O)N(CC(=O)c2coc3ccccc23)S1(=O)=O.
What is the InChIKey of 2-[2-(1-benzofuran-3-yl)-2-oxoethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is YDJBNCVLRVGUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5S/c1-14(2)13(17)15(21(14,18)19)7-11(16)10-8-20-12-6-4-3-5-9(10)12/h3-6,8H,7H2,1-2H3.
What are the key properties of 2-[2-(1-benzofuran-3-yl)-2-oxoethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-[2-(1-benzofuran-3-yl)-2-oxoethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 307.33 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzofuran-3-yl)-2-oxoethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 79872752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).