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

C11H12N2O4S — CID 65301708

IUPAC4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCC1(C)CC(=O)N(Cc2csc(C(=O)O)n2)C1=O
InChIInChI=1S/C11H12N2O4S/c1-11(2)3-7(14)13(10(11)17)4-6-5-18-8(12-6)9(15)16/h5H,3-4H2,1-2H3,(H,15,16)
InChIKeyMTTQHDGQYWHXMW-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.13
Rot. Bonds3

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

4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 65301708) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is 4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID65301708
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCC1(C)CC(=O)N(Cc2csc(C(=O)O)n2)C1=O
InChIInChI=1S/C11H12N2O4S/c1-11(2)3-7(14)13(10(11)17)4-6-5-18-8(12-6)9(15)16/h5H,3-4H2,1-2H3,(H,15,16)
InChIKeyMTTQHDGQYWHXMW-UHFFFAOYSA-N
XLogP1.13
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.13
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

4-(azetidin-1-ylmethyl)-1,3-thiazole-2-carboxylic acid
CID 130547609
4-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-1,3-thiazole-2-carboxylic acid
CID 114512905
4-ethyl-1,3-thiazole-2-carboxylic acid
CID 39235458
4-[(4-tert-butylpiperidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
CID 55033011
4-[(2-oxo-4-propan-2-ylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
CID 104511155
4-[(2-oxo-1,3-thiazol-3-yl)methyl]-1,3-thiazole-2-carboxylic acid
CID 63312694
4-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103256731
4-[(2,5-dimethylmorpholin-4-yl)methyl]-1,3-thiazole-2-carboxylic acid
CID 43664651
4-[(2,5-dioxopyrrolidin-1-yl)methyl]-1,3-thiazole-2-carbohydrazide
CID 63572048
4-[(hydroxyamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103282713
4-(pyrazol-1-ylmethyl)-1,3-thiazole-2-carboxylic acid
CID 43664440
4-[(5-methyl-2-oxopyrimidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
CID 63205980

Frequently Asked Questions

What is the IUPAC name of 4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid (CID 65301708) is 4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid is CC1(C)CC(=O)N(Cc2csc(C(=O)O)n2)C1=O.
What is the InChIKey of 4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is MTTQHDGQYWHXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c1-11(2)3-7(14)13(10(11)17)4-6-5-18-8(12-6)9(15)16/h5H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid?
4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 268.29 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 65301708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).