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

C11H14N2O3S — CID 106697125

IUPAC5-acetyl-2-(3-methylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(N2CCC(C)C2)nc1C(=O)O
InChIInChI=1S/C11H14N2O3S/c1-6-3-4-13(5-6)11-12-8(10(15)16)9(17-11)7(2)14/h6H,3-5H2,1-2H3,(H,15,16)
InChIKeyARNVPXNWWFYYSM-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.89
Rot. Bonds3

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

5-acetyl-2-(3-methylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylic acid (PubChem CID 106697125) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 5-acetyl-2-(3-methylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-(3-methylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylic acid
PubChem CID106697125
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name5-acetyl-2-(3-methylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(N2CCC(C)C2)nc1C(=O)O
InChIInChI=1S/C11H14N2O3S/c1-6-3-4-13(5-6)11-12-8(10(15)16)9(17-11)7(2)14/h6H,3-5H2,1-2H3,(H,15,16)
InChIKeyARNVPXNWWFYYSM-UHFFFAOYSA-N
XLogP1.89
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-(3-methylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-acetyl-2-(3-methylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylic acid (CID 106697125) is 5-acetyl-2-(3-methylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-(3-methylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-acetyl-2-(3-methylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylic acid is CC(=O)c1sc(N2CCC(C)C2)nc1C(=O)O.
What is the InChIKey of 5-acetyl-2-(3-methylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is ARNVPXNWWFYYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-6-3-4-13(5-6)11-12-8(10(15)16)9(17-11)7(2)14/h6H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 5-acetyl-2-(3-methylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylic acid?
5-acetyl-2-(3-methylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 254.31 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-(3-methylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106697125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).