2-(2,2-dimethyl-3,5-dioxopiperazine-1-carbonyl)-1,3-thiazole-4-carboxylic acid

C11H11N3O5S — CID 116697246

IUPAC2-(2,2-dimethyl-3,5-dioxopiperazine-1-carbonyl)-1,3-thiazole-4-carboxylic acid
SMILESCC1(C)C(=O)NC(=O)CN1C(=O)c1nc(C(=O)O)cs1
InChIInChI=1S/C11H11N3O5S/c1-11(2)10(19)13-6(15)3-14(11)8(16)7-12-5(4-20-7)9(17)18/h4H,3H2,1-2H3,(H,17,18)(H,13,15,19)
InChIKeyQBDMSAFXOJHWQZ-UHFFFAOYSA-N
MW297.29 g/mol
LogP-0.28
Rot. Bonds2

About 2-(2,2-dimethyl-3,5-dioxopiperazine-1-carbonyl)-1,3-thiazole-4-carboxylic acid

2-(2,2-dimethyl-3,5-dioxopiperazine-1-carbonyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 116697246) has the molecular formula C11H11N3O5S and a molecular weight of 297.29 g/mol. Its IUPAC name is 2-(2,2-dimethyl-3,5-dioxopiperazine-1-carbonyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(2,2-dimethyl-3,5-dioxopiperazine-1-carbonyl)-1,3-thiazole-4-carboxylic acid
PubChem CID116697246
Molecular FormulaC11H11N3O5S
Molecular Weight297.29 g/mol
Exact Mass297.04
IUPAC Name2-(2,2-dimethyl-3,5-dioxopiperazine-1-carbonyl)-1,3-thiazole-4-carboxylic acid
SMILESCC1(C)C(=O)NC(=O)CN1C(=O)c1nc(C(=O)O)cs1
InChIInChI=1S/C11H11N3O5S/c1-11(2)10(19)13-6(15)3-14(11)8(16)7-12-5(4-20-7)9(17)18/h4H,3H2,1-2H3,(H,17,18)(H,13,15,19)
InChIKeyQBDMSAFXOJHWQZ-UHFFFAOYSA-N
XLogP-0.28
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2,2-dimethyl-3,5-dioxopiperazine-1-carbonyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(2,2-dimethyl-3,5-dioxopiperazine-1-carbonyl)-1,3-thiazole-4-carboxylic acid (CID 116697246) is 2-(2,2-dimethyl-3,5-dioxopiperazine-1-carbonyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(2,2-dimethyl-3,5-dioxopiperazine-1-carbonyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(2,2-dimethyl-3,5-dioxopiperazine-1-carbonyl)-1,3-thiazole-4-carboxylic acid is CC1(C)C(=O)NC(=O)CN1C(=O)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-(2,2-dimethyl-3,5-dioxopiperazine-1-carbonyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is QBDMSAFXOJHWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O5S/c1-11(2)10(19)13-6(15)3-14(11)8(16)7-12-5(4-20-7)9(17)18/h4H,3H2,1-2H3,(H,17,18)(H,13,15,19).
What are the key properties of 2-(2,2-dimethyl-3,5-dioxopiperazine-1-carbonyl)-1,3-thiazole-4-carboxylic acid?
2-(2,2-dimethyl-3,5-dioxopiperazine-1-carbonyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 297.29 g/mol, XLogP of -0.28, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-3,5-dioxopiperazine-1-carbonyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 116697246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).