3-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

C13H12FNO4S — CID 2943662

IUPAC3-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESO=C(O)CCSC1CC(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C13H12FNO4S/c14-8-1-3-9(4-2-8)15-11(16)7-10(13(15)19)20-6-5-12(17)18/h1-4,10H,5-7H2,(H,17,18)
InChIKeyYSBKYVZIVNGVDB-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.67
Rot. Bonds5

About 3-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

3-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (PubChem CID 2943662) has the molecular formula C13H12FNO4S and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
PubChem CID2943662
Molecular FormulaC13H12FNO4S
Molecular Weight297.31 g/mol
Exact Mass297.05
IUPAC Name3-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESO=C(O)CCSC1CC(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C13H12FNO4S/c14-8-1-3-9(4-2-8)15-11(16)7-10(13(15)19)20-6-5-12(17)18/h1-4,10H,5-7H2,(H,17,18)
InChIKeyYSBKYVZIVNGVDB-UHFFFAOYSA-N
XLogP1.67
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(2,5-Dioxo-1-phenylazolidin-3-ylthio)propanoic acid
CID 2732737
N-(4-Fluorophenyl)succinimide
CID 670631
3-[(2-Aminoethyl)thio]-1-(4-fluorophenyl)-2,5-pyrrolidinedione hydrochloride
CID 17369996
3-(4-Fluorophenyl)-2,4-thiazolidinedione
CID 320955
{[1-(3-Chlorophenyl)-2,5-dioxo-3-pyrrolidinyl]thio}acetic acid
CID 2827720
3-[(2-Hydroxyethyl)thio]-1-phenyl-2,5-pyrrolidinedione
CID 2979343
2-[(2-Anilino-2-oxoethyl)thio]butanedioic acid
CID 4969701
[1-(4-Bromo-phenyl)-2,5-dioxo-pyrrolidin-3-ylsulfanyl]-acetic acid
CID 2827707
[1-(4-Fluoro-phenyl)-2,5-dioxo-pyrrolidin-3-ylsulfanyl]-acetic acid
CID 2877333
2-[3-(4-Fluoroanilino)-3-oxopropyl]sulfanylacetic acid
CID 3237121
1-(4-Fluorophenyl)-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 11501062
1-(2-Fluorophenyl)-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 11523012

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The IUPAC name of 3-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (CID 2943662) is 3-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The canonical SMILES for 3-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is O=C(O)CCSC1CC(=O)N(c2ccc(F)cc2)C1=O.
What is the InChIKey of 3-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The InChIKey is YSBKYVZIVNGVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO4S/c14-8-1-3-9(4-2-8)15-11(16)7-10(13(15)19)20-6-5-12(17)18/h1-4,10H,5-7H2,(H,17,18).
What are the key properties of 3-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
3-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid has a molecular weight of 297.31 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 2943662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).