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

C12H14N2O4S — CID 103499639

IUPAC2-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CN2C(=O)C(C)C(C)C2=O)sc1C(=O)O
InChIInChI=1S/C12H14N2O4S/c1-5-6(2)11(16)14(10(5)15)4-8-13-7(3)9(19-8)12(17)18/h5-6H,4H2,1-3H3,(H,17,18)
InChIKeyAWPZLKQWXZUUCR-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.29
Rot. Bonds3

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

2-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 103499639) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 2-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID103499639
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name2-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CN2C(=O)C(C)C(C)C2=O)sc1C(=O)O
InChIInChI=1S/C12H14N2O4S/c1-5-6(2)11(16)14(10(5)15)4-8-13-7(3)9(19-8)12(17)18/h5-6H,4H2,1-3H3,(H,17,18)
InChIKeyAWPZLKQWXZUUCR-UHFFFAOYSA-N
XLogP1.29
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 ≤ 51.29
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-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 103979306
2-[(2,5-dioxopyrrol-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63628149
2-(carboxymethyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154755
2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63630342
4-methyl-2-[[(3-methylpyrrolidine-1-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 63629705
2-(2,3-dihydroindol-1-ylmethyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82124117
2-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 113305395
2-[(ethylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63628145
1-[4-methyl-2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-5-yl]ethanone
CID 82427476
4-methyl-2-[[(3-methylpiperidine-1-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 63630024
2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 39160879
2-[2-(dipropylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 39161161

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 103499639) is 2-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(CN2C(=O)C(C)C(C)C2=O)sc1C(=O)O.
What is the InChIKey of 2-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is AWPZLKQWXZUUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-5-6(2)11(16)14(10(5)15)4-8-13-7(3)9(19-8)12(17)18/h5-6H,4H2,1-3H3,(H,17,18).
What are the key properties of 2-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 282.32 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 103499639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).