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

C13H11Cl2NO4S — CID 43827024

IUPAC3-[1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESO=C(O)CCSC1CC(=O)N(c2cccc(Cl)c2Cl)C1=O
InChIInChI=1S/C13H11Cl2NO4S/c14-7-2-1-3-8(12(7)15)16-10(17)6-9(13(16)20)21-5-4-11(18)19/h1-3,9H,4-6H2,(H,18,19)
InChIKeyXWXIASDQYVKRAG-UHFFFAOYSA-N
MW348.21 g/mol
LogP2.83
Rot. Bonds5

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

3-[1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (PubChem CID 43827024) has the molecular formula C13H11Cl2NO4S and a molecular weight of 348.21 g/mol. Its IUPAC name is 3-[1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
PubChem CID43827024
Molecular FormulaC13H11Cl2NO4S
Molecular Weight348.21 g/mol
Exact Mass346.98
IUPAC Name3-[1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESO=C(O)CCSC1CC(=O)N(c2cccc(Cl)c2Cl)C1=O
InChIInChI=1S/C13H11Cl2NO4S/c14-7-2-1-3-8(12(7)15)16-10(17)6-9(13(16)20)21-5-4-11(18)19/h1-3,9H,4-6H2,(H,18,19)
InChIKeyXWXIASDQYVKRAG-UHFFFAOYSA-N
XLogP2.83
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.21
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The IUPAC name of 3-[1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (CID 43827024) is 3-[1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The canonical SMILES for 3-[1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is O=C(O)CCSC1CC(=O)N(c2cccc(Cl)c2Cl)C1=O.
What is the InChIKey of 3-[1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The InChIKey is XWXIASDQYVKRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NO4S/c14-7-2-1-3-8(12(7)15)16-10(17)6-9(13(16)20)21-5-4-11(18)19/h1-3,9H,4-6H2,(H,18,19).
What are the key properties of 3-[1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
3-[1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid has a molecular weight of 348.21 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 43827024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).