2-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl)acetic acid

C13H11NO5S — CID 3159323

IUPAC2-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl)acetic acid
SMILESO=C(O)CC1SC(=O)N(CC(=O)c2ccccc2)C1=O
InChIInChI=1S/C13H11NO5S/c15-9(8-4-2-1-3-5-8)7-14-12(18)10(6-11(16)17)20-13(14)19/h1-5,10H,6-7H2,(H,16,17)
InChIKeyXXOLOJZFFBYCAV-UHFFFAOYSA-N
MW293.30 g/mol
LogP1.41
Rot. Bonds5

About 2-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl)acetic acid

2-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl)acetic acid (PubChem CID 3159323) has the molecular formula C13H11NO5S and a molecular weight of 293.30 g/mol. Its IUPAC name is 2-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl)acetic acid
PubChem CID3159323
Molecular FormulaC13H11NO5S
Molecular Weight293.30 g/mol
Exact Mass293.04
IUPAC Name2-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl)acetic acid
SMILESO=C(O)CC1SC(=O)N(CC(=O)c2ccccc2)C1=O
InChIInChI=1S/C13H11NO5S/c15-9(8-4-2-1-3-5-8)7-14-12(18)10(6-11(16)17)20-13(14)19/h1-5,10H,6-7H2,(H,16,17)
InChIKeyXXOLOJZFFBYCAV-UHFFFAOYSA-N
XLogP1.41
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl)acetic acid?
The IUPAC name of 2-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl)acetic acid (CID 3159323) is 2-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl)acetic acid.
What is the SMILES notation for 2-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl)acetic acid?
The canonical SMILES for 2-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl)acetic acid is O=C(O)CC1SC(=O)N(CC(=O)c2ccccc2)C1=O.
What is the InChIKey of 2-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl)acetic acid?
The InChIKey is XXOLOJZFFBYCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5S/c15-9(8-4-2-1-3-5-8)7-14-12(18)10(6-11(16)17)20-13(14)19/h1-5,10H,6-7H2,(H,16,17).
What are the key properties of 2-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl)acetic acid?
2-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl)acetic acid has a molecular weight of 293.30 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl)acetic acid is sourced from PubChem (CID 3159323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).