2-[1-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid

C12H14N2O4S — CID 66374884

IUPAC2-[1-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(c1nc(C(=O)O)cs1)N1C(=O)CC(C)(C)C1=O
InChIInChI=1S/C12H14N2O4S/c1-6(9-13-7(5-19-9)10(16)17)14-8(15)4-12(2,3)11(14)18/h5-6H,4H2,1-3H3,(H,16,17)
InChIKeyLCMZBEAGOFOMEX-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.69
Rot. Bonds3

About 2-[1-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid

2-[1-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66374884) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 2-[1-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66374884
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name2-[1-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(c1nc(C(=O)O)cs1)N1C(=O)CC(C)(C)C1=O
InChIInChI=1S/C12H14N2O4S/c1-6(9-13-7(5-19-9)10(16)17)14-8(15)4-12(2,3)11(14)18/h5-6H,4H2,1-3H3,(H,16,17)
InChIKeyLCMZBEAGOFOMEX-UHFFFAOYSA-N
XLogP1.69
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2-oxoazepan-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372502
2-[1-(azepan-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 79688728
2-[1-(3-methylazetidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 79688026
2-[1-(2,6-dimethyl-4-oxo-1-pyridinyl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 79885577
2-[(1S)-1-hydroxyethyl]-1,3-thiazole-4-carboxylic acid
CID 45103110
2-[1-(methylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 105442108
2-[1-[(1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373640
2-[1-(sulfamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 114958949
4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
CID 65301708
2-[1-[(1-methylimidazol-2-yl)methylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373388
1-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethanone
CID 110694205
4-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)pyridine-2-carboxylic acid
CID 63650964

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid (CID 66374884) is 2-[1-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid is CC(c1nc(C(=O)O)cs1)N1C(=O)CC(C)(C)C1=O.
What is the InChIKey of 2-[1-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is LCMZBEAGOFOMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-6(9-13-7(5-19-9)10(16)17)14-8(15)4-12(2,3)11(14)18/h5-6H,4H2,1-3H3,(H,16,17).
What are the key properties of 2-[1-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid?
2-[1-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 282.32 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66374884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).