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

C12H16N2O3S — CID 59752077

IUPAC2-[3-(2-methyl-5-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxylic acid
SMILESCC1CCC(=O)N1CCCc1nc(C(=O)O)cs1
InChIInChI=1S/C12H16N2O3S/c1-8-4-5-11(15)14(8)6-2-3-10-13-9(7-18-10)12(16)17/h7-8H,2-6H2,1H3,(H,16,17)
InChIKeyJTRHLQWAYGSKGH-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.78
Rot. Bonds5

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

2-[3-(2-methyl-5-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 59752077) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-[3-(2-methyl-5-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(2-methyl-5-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxylic acid
PubChem CID59752077
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name2-[3-(2-methyl-5-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxylic acid
SMILESCC1CCC(=O)N1CCCc1nc(C(=O)O)cs1
InChIInChI=1S/C12H16N2O3S/c1-8-4-5-11(15)14(8)6-2-3-10-13-9(7-18-10)12(16)17/h7-8H,2-6H2,1H3,(H,16,17)
InChIKeyJTRHLQWAYGSKGH-UHFFFAOYSA-N
XLogP1.78
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methyl-5-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-(2-methyl-5-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxylic acid (CID 59752077) is 2-[3-(2-methyl-5-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-(2-methyl-5-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-(2-methyl-5-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxylic acid is CC1CCC(=O)N1CCCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[3-(2-methyl-5-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is JTRHLQWAYGSKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-8-4-5-11(15)14(8)6-2-3-10-13-9(7-18-10)12(16)17/h7-8H,2-6H2,1H3,(H,16,17).
What are the key properties of 2-[3-(2-methyl-5-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxylic acid?
2-[3-(2-methyl-5-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 268.34 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methyl-5-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 59752077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).