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

C9H10F2N2O2S — CID 130229738

IUPAC2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(N2CCC(F)(F)C2)sc1C(=O)O
InChIInChI=1S/C9H10F2N2O2S/c1-5-6(7(14)15)16-8(12-5)13-3-2-9(10,11)4-13/h2-4H2,1H3,(H,14,15)
InChIKeyXCIIXFZFNHAOQZ-UHFFFAOYSA-N
MW248.25 g/mol
LogP2.00
Rot. Bonds2

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

2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 130229738) has the molecular formula C9H10F2N2O2S and a molecular weight of 248.25 g/mol. Its IUPAC name is 2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID130229738
Molecular FormulaC9H10F2N2O2S
Molecular Weight248.25 g/mol
Exact Mass248.04
IUPAC Name2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(N2CCC(F)(F)C2)sc1C(=O)O
InChIInChI=1S/C9H10F2N2O2S/c1-5-6(7(14)15)16-8(12-5)13-3-2-9(10,11)4-13/h2-4H2,1H3,(H,14,15)
InChIKeyXCIIXFZFNHAOQZ-UHFFFAOYSA-N
XLogP2.00
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid (CID 130229738) is 2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(N2CCC(F)(F)C2)sc1C(=O)O.
What is the InChIKey of 2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is XCIIXFZFNHAOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N2O2S/c1-5-6(7(14)15)16-8(12-5)13-3-2-9(10,11)4-13/h2-4H2,1H3,(H,14,15).
What are the key properties of 2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 248.25 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 130229738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).