3-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]benzoic acid

C13H15NO5S — CID 79875096

IUPAC3-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]benzoic acid
SMILESCC1(C)C(=O)N(CCc2cccc(C(=O)O)c2)S1(=O)=O
InChIInChI=1S/C13H15NO5S/c1-13(2)12(17)14(20(13,18)19)7-6-9-4-3-5-10(8-9)11(15)16/h3-5,8H,6-7H2,1-2H3,(H,15,16)
InChIKeyZXBVWEIAANPQDL-UHFFFAOYSA-N
MW297.33 g/mol
LogP0.88
Rot. Bonds4

About 3-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]benzoic acid

3-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]benzoic acid (PubChem CID 79875096) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is 3-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]benzoic acid
PubChem CID79875096
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name3-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]benzoic acid
SMILESCC1(C)C(=O)N(CCc2cccc(C(=O)O)c2)S1(=O)=O
InChIInChI=1S/C13H15NO5S/c1-13(2)12(17)14(20(13,18)19)7-6-9-4-3-5-10(8-9)11(15)16/h3-5,8H,6-7H2,1-2H3,(H,15,16)
InChIKeyZXBVWEIAANPQDL-UHFFFAOYSA-N
XLogP0.88
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzoic acid
CID 79873803
3-[2-(3,5-dioxo-1,2,4-triazolidin-4-yl)ethyl]benzoic acid
CID 107409486
3-[2-(4-methyl-2,6-dioxopiperidin-1-yl)ethyl]benzoic acid
CID 63794241
3-(2-methylsulfanylethyl)benzoic acid
CID 115020753
3-[2-[3-(2,2-dihydroxyethyl)phenyl]ethyl]benzoic acid
CID 18682979
3-[[(4,4-dimethylpiperidine-1-carbonyl)amino]methyl]benzoic acid
CID 62930165
3-ethylbenzoic acid;propane
CID 177324794
3-[(2,2-dimethyl-3-oxo-4-propylpiperazin-1-yl)methyl]benzoic acid
CID 122033182
3-[(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)methyl]benzoic acid
CID 90796127
3-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzoic acid
CID 28824086
3-[2-[acetyl(methyl)amino]ethyl]benzoic acid
CID 167729941
3-[(ethylcarbamoylamino)methyl]benzoic acid
CID 60895497

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]benzoic acid?
The IUPAC name of 3-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]benzoic acid (CID 79875096) is 3-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]benzoic acid.
What is the SMILES notation for 3-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]benzoic acid?
The canonical SMILES for 3-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]benzoic acid is CC1(C)C(=O)N(CCc2cccc(C(=O)O)c2)S1(=O)=O.
What is the InChIKey of 3-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]benzoic acid?
The InChIKey is ZXBVWEIAANPQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c1-13(2)12(17)14(20(13,18)19)7-6-9-4-3-5-10(8-9)11(15)16/h3-5,8H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 3-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]benzoic acid?
3-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]benzoic acid has a molecular weight of 297.33 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]benzoic acid is sourced from PubChem (CID 79875096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).