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

C10H9N3O5S — CID 116697239

IUPAC2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoyl]-1,3-thiazole-4-carboxylic acid
SMILESCN1C(=O)CC(NC(=O)c2nc(C(=O)O)cs2)C1=O
InChIInChI=1S/C10H9N3O5S/c1-13-6(14)2-4(9(13)16)11-7(15)8-12-5(3-19-8)10(17)18/h3-4H,2H2,1H3,(H,11,15)(H,17,18)
InChIKeyYSKCTJRXAIXLGV-UHFFFAOYSA-N
MW283.26 g/mol
LogP-0.67
Rot. Bonds3

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

2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 116697239) has the molecular formula C10H9N3O5S and a molecular weight of 283.26 g/mol. Its IUPAC name is 2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoyl]-1,3-thiazole-4-carboxylic acid
PubChem CID116697239
Molecular FormulaC10H9N3O5S
Molecular Weight283.26 g/mol
Exact Mass283.03
IUPAC Name2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoyl]-1,3-thiazole-4-carboxylic acid
SMILESCN1C(=O)CC(NC(=O)c2nc(C(=O)O)cs2)C1=O
InChIInChI=1S/C10H9N3O5S/c1-13-6(14)2-4(9(13)16)11-7(15)8-12-5(3-19-8)10(17)18/h3-4H,2H2,1H3,(H,11,15)(H,17,18)
InChIKeyYSKCTJRXAIXLGV-UHFFFAOYSA-N
XLogP-0.67
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.26
LogP ≤ 5-0.67
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-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoyl]-1,3-thiazole-4-carboxylic acid (CID 116697239) is 2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoyl]-1,3-thiazole-4-carboxylic acid is CN1C(=O)CC(NC(=O)c2nc(C(=O)O)cs2)C1=O.
What is the InChIKey of 2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is YSKCTJRXAIXLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O5S/c1-13-6(14)2-4(9(13)16)11-7(15)8-12-5(3-19-8)10(17)18/h3-4H,2H2,1H3,(H,11,15)(H,17,18).
What are the key properties of 2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoyl]-1,3-thiazole-4-carboxylic acid?
2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 283.26 g/mol, XLogP of -0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 116697239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).