2-methyl-3-(2,4,6-trifluorophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid

C11H10F3NO4S2 — CID 63781850

IUPAC2-methyl-3-(2,4,6-trifluorophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1S(=O)(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C11H10F3NO4S2/c1-5-15(9(4-20-5)11(16)17)21(18,19)10-7(13)2-6(12)3-8(10)14/h2-3,5,9H,4H2,1H3,(H,16,17)
InChIKeySMUPXDZDRLLWMB-UHFFFAOYSA-N
MW341.33 g/mol
LogP1.64
Rot. Bonds3

About 2-methyl-3-(2,4,6-trifluorophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid

2-methyl-3-(2,4,6-trifluorophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63781850) has the molecular formula C11H10F3NO4S2 and a molecular weight of 341.33 g/mol. Its IUPAC name is 2-methyl-3-(2,4,6-trifluorophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-(2,4,6-trifluorophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63781850
Molecular FormulaC11H10F3NO4S2
Molecular Weight341.33 g/mol
Exact Mass341.00
IUPAC Name2-methyl-3-(2,4,6-trifluorophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1S(=O)(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C11H10F3NO4S2/c1-5-15(9(4-20-5)11(16)17)21(18,19)10-7(13)2-6(12)3-8(10)14/h2-3,5,9H,4H2,1H3,(H,16,17)
InChIKeySMUPXDZDRLLWMB-UHFFFAOYSA-N
XLogP1.64
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2,4,6-trifluorophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-methyl-3-(2,4,6-trifluorophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid (CID 63781850) is 2-methyl-3-(2,4,6-trifluorophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-methyl-3-(2,4,6-trifluorophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-methyl-3-(2,4,6-trifluorophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid is CC1SCC(C(=O)O)N1S(=O)(=O)c1c(F)cc(F)cc1F.
What is the InChIKey of 2-methyl-3-(2,4,6-trifluorophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is SMUPXDZDRLLWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO4S2/c1-5-15(9(4-20-5)11(16)17)21(18,19)10-7(13)2-6(12)3-8(10)14/h2-3,5,9H,4H2,1H3,(H,16,17).
What are the key properties of 2-methyl-3-(2,4,6-trifluorophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid?
2-methyl-3-(2,4,6-trifluorophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 341.33 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2,4,6-trifluorophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63781850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).