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

C12H18N2O2S — CID 83221733

IUPAC2-(2-ethyl-5-methylpyrrolidin-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCC1CCC(C)N1c1nc(C)c(C(=O)O)s1
InChIInChI=1S/C12H18N2O2S/c1-4-9-6-5-7(2)14(9)12-13-8(3)10(17-12)11(15)16/h7,9H,4-6H2,1-3H3,(H,15,16)
InChIKeySUZIYMWGSRGQPF-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.92
Rot. Bonds3

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

2-(2-ethyl-5-methylpyrrolidin-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 83221733) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-(2-ethyl-5-methylpyrrolidin-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-ethyl-5-methylpyrrolidin-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID83221733
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name2-(2-ethyl-5-methylpyrrolidin-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCC1CCC(C)N1c1nc(C)c(C(=O)O)s1
InChIInChI=1S/C12H18N2O2S/c1-4-9-6-5-7(2)14(9)12-13-8(3)10(17-12)11(15)16/h7,9H,4-6H2,1-3H3,(H,15,16)
InChIKeySUZIYMWGSRGQPF-UHFFFAOYSA-N
XLogP2.92
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-5-methylpyrrolidin-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(2-ethyl-5-methylpyrrolidin-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid (CID 83221733) is 2-(2-ethyl-5-methylpyrrolidin-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(2-ethyl-5-methylpyrrolidin-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(2-ethyl-5-methylpyrrolidin-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid is CCC1CCC(C)N1c1nc(C)c(C(=O)O)s1.
What is the InChIKey of 2-(2-ethyl-5-methylpyrrolidin-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is SUZIYMWGSRGQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-4-9-6-5-7(2)14(9)12-13-8(3)10(17-12)11(15)16/h7,9H,4-6H2,1-3H3,(H,15,16).
What are the key properties of 2-(2-ethyl-5-methylpyrrolidin-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
2-(2-ethyl-5-methylpyrrolidin-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 254.35 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-5-methylpyrrolidin-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 83221733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).