2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid

C13H13NO5S — CID 2827718

IUPAC2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
SMILESCOc1ccc(N2C(=O)CC(SCC(=O)O)C2=O)cc1
InChIInChI=1S/C13H13NO5S/c1-19-9-4-2-8(3-5-9)14-11(15)6-10(13(14)18)20-7-12(16)17/h2-5,10H,6-7H2,1H3,(H,16,17)
InChIKeyONJLEPSFGCKBKG-UHFFFAOYSA-N
MW295.32 g/mol
LogP1.14
Rot. Bonds5

About 2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid

2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid (PubChem CID 2827718) has the molecular formula C13H13NO5S and a molecular weight of 295.32 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
PubChem CID2827718
Molecular FormulaC13H13NO5S
Molecular Weight295.32 g/mol
Exact Mass295.05
IUPAC Name2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
SMILESCOc1ccc(N2C(=O)CC(SCC(=O)O)C2=O)cc1
InChIInChI=1S/C13H13NO5S/c1-19-9-4-2-8(3-5-9)14-11(15)6-10(13(14)18)20-7-12(16)17/h2-5,10H,6-7H2,1H3,(H,16,17)
InChIKeyONJLEPSFGCKBKG-UHFFFAOYSA-N
XLogP1.14
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2736758
1-(4-Methoxyphenyl)-2,5-pyrrolidinedione
CID 345843
3-(p-Ethoxyphenyl)-rhodanine
CID 98711
4'-Methoxysuccinanilic acid
CID 345844
4-(4-Methoxyphenyl)-1-thia-4-azaspiro[4.5]decan-3-one
CID 753453
CID 2872840
CID 2872840
2-(2,4-dioxo-1,3-thiazolidin-5-yl)-N-(4-methoxyphenyl)acetamide
CID 2892994
(4-Acetamidophenyl) 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate
CID 661448
[4-(2,5-Dioxopyrrolidin-1-yl)phenyl] acetate
CID 817953
[4-(2,5-Dioxopyrrolidin-1-yl)phenyl] 2-methylprop-2-enoate
CID 764987
1-(p-Anisyl)-2-thiosuccinimide
CID 77827
1-(4-Methoxyphenyl)-3-methylene-2,5-pyrrolidinedione
CID 99443

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid (CID 2827718) is 2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid is COc1ccc(N2C(=O)CC(SCC(=O)O)C2=O)cc1.
What is the InChIKey of 2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid?
The InChIKey is ONJLEPSFGCKBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5S/c1-19-9-4-2-8(3-5-9)14-11(15)6-10(13(14)18)20-7-12(16)17/h2-5,10H,6-7H2,1H3,(H,16,17).
What are the key properties of 2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid?
2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid has a molecular weight of 295.32 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid is sourced from PubChem (CID 2827718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).