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

C18H15NO5S — CID 2731748

IUPAC2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
SMILESCOc1ccc(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)cc1
InChIInChI=1S/C18H15NO5S/c1-24-12-8-6-11(7-9-12)19-16(20)10-15(17(19)21)25-14-5-3-2-4-13(14)18(22)23/h2-9,15H,10H2,1H3,(H,22,23)
InChIKeyXANJWJGQROHIQR-UHFFFAOYSA-N
MW357.39 g/mol
LogP2.82
Rot. Bonds5

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

2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid (PubChem CID 2731748) has the molecular formula C18H15NO5S and a molecular weight of 357.39 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
PubChem CID2731748
Molecular FormulaC18H15NO5S
Molecular Weight357.39 g/mol
Exact Mass357.07
IUPAC Name2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
SMILESCOc1ccc(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)cc1
InChIInChI=1S/C18H15NO5S/c1-24-12-8-6-11(7-9-12)19-16(20)10-15(17(19)21)25-14-5-3-2-4-13(14)18(22)23/h2-9,15H,10H2,1H3,(H,22,23)
InChIKeyXANJWJGQROHIQR-UHFFFAOYSA-N
XLogP2.82
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
The IUPAC name of 2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid (CID 2731748) is 2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
The canonical SMILES for 2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid is COc1ccc(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)cc1.
What is the InChIKey of 2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
The InChIKey is XANJWJGQROHIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5S/c1-24-12-8-6-11(7-9-12)19-16(20)10-15(17(19)21)25-14-5-3-2-4-13(14)18(22)23/h2-9,15H,10H2,1H3,(H,22,23).
What are the key properties of 2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid has a molecular weight of 357.39 g/mol, XLogP of 2.82, 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]sulfanylbenzoic acid is sourced from PubChem (CID 2731748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).