3-(3,5-dioxopiperazine-1-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid

C10H13N3O5S — CID 66061442

IUPAC3-(3,5-dioxopiperazine-1-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)N1CC(=O)NC(=O)C1
InChIInChI=1S/C10H13N3O5S/c1-5-13(6(4-19-5)9(16)17)10(18)12-2-7(14)11-8(15)3-12/h5-6H,2-4H2,1H3,(H,16,17)(H,11,14,15)
InChIKeyXZVCGHVGENWXFI-UHFFFAOYSA-N
MW287.30 g/mol
LogP-1.09
Rot. Bonds1

About 3-(3,5-dioxopiperazine-1-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid

3-(3,5-dioxopiperazine-1-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 66061442) has the molecular formula C10H13N3O5S and a molecular weight of 287.30 g/mol. Its IUPAC name is 3-(3,5-dioxopiperazine-1-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(3,5-dioxopiperazine-1-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID66061442
Molecular FormulaC10H13N3O5S
Molecular Weight287.30 g/mol
Exact Mass287.06
IUPAC Name3-(3,5-dioxopiperazine-1-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)N1CC(=O)NC(=O)C1
InChIInChI=1S/C10H13N3O5S/c1-5-13(6(4-19-5)9(16)17)10(18)12-2-7(14)11-8(15)3-12/h5-6H,2-4H2,1H3,(H,16,17)(H,11,14,15)
InChIKeyXZVCGHVGENWXFI-UHFFFAOYSA-N
XLogP-1.09
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 5-1.09
H-Bond Donors ≤ 52
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 3-(3,5-dioxopiperazine-1-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(3,5-dioxopiperazine-1-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid (CID 66061442) is 3-(3,5-dioxopiperazine-1-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(3,5-dioxopiperazine-1-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(3,5-dioxopiperazine-1-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid is CC1SCC(C(=O)O)N1C(=O)N1CC(=O)NC(=O)C1.
What is the InChIKey of 3-(3,5-dioxopiperazine-1-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is XZVCGHVGENWXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O5S/c1-5-13(6(4-19-5)9(16)17)10(18)12-2-7(14)11-8(15)3-12/h5-6H,2-4H2,1H3,(H,16,17)(H,11,14,15).
What are the key properties of 3-(3,5-dioxopiperazine-1-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
3-(3,5-dioxopiperazine-1-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 287.30 g/mol, XLogP of -1.09, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dioxopiperazine-1-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 66061442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).