5-acetyl-2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-1,3-thiazole-4-carboxylic acid

C12H13N3O5S — CID 106697807

IUPAC5-acetyl-2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(N2CC(=O)NC(=O)C2(C)C)nc1C(=O)O
InChIInChI=1S/C12H13N3O5S/c1-5(16)8-7(9(18)19)14-11(21-8)15-4-6(17)13-10(20)12(15,2)3/h4H2,1-3H3,(H,18,19)(H,13,17,20)
InChIKeyUYHDROXFDROBSC-UHFFFAOYSA-N
MW311.32 g/mol
LogP0.29
Rot. Bonds3

About 5-acetyl-2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-1,3-thiazole-4-carboxylic acid

5-acetyl-2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-1,3-thiazole-4-carboxylic acid (PubChem CID 106697807) has the molecular formula C12H13N3O5S and a molecular weight of 311.32 g/mol. Its IUPAC name is 5-acetyl-2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-1,3-thiazole-4-carboxylic acid
PubChem CID106697807
Molecular FormulaC12H13N3O5S
Molecular Weight311.32 g/mol
Exact Mass311.06
IUPAC Name5-acetyl-2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(N2CC(=O)NC(=O)C2(C)C)nc1C(=O)O
InChIInChI=1S/C12H13N3O5S/c1-5(16)8-7(9(18)19)14-11(21-8)15-4-6(17)13-10(20)12(15,2)3/h4H2,1-3H3,(H,18,19)(H,13,17,20)
InChIKeyUYHDROXFDROBSC-UHFFFAOYSA-N
XLogP0.29
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-acetyl-2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-1,3-thiazole-4-carboxylic acid (CID 106697807) is 5-acetyl-2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-acetyl-2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-1,3-thiazole-4-carboxylic acid is CC(=O)c1sc(N2CC(=O)NC(=O)C2(C)C)nc1C(=O)O.
What is the InChIKey of 5-acetyl-2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is UYHDROXFDROBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5S/c1-5(16)8-7(9(18)19)14-11(21-8)15-4-6(17)13-10(20)12(15,2)3/h4H2,1-3H3,(H,18,19)(H,13,17,20).
What are the key properties of 5-acetyl-2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-1,3-thiazole-4-carboxylic acid?
5-acetyl-2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 311.32 g/mol, XLogP of 0.29, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106697807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).