2-[[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

C12H12F3N3O4S — CID 119244820

IUPAC2-[[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CNC(=O)C2CC(=O)N(CC(F)(F)F)C2)n1
InChIInChI=1S/C12H12F3N3O4S/c13-12(14,15)5-18-3-6(1-9(18)19)10(20)16-2-8-17-7(4-23-8)11(21)22/h4,6H,1-3,5H2,(H,16,20)(H,21,22)
InChIKeyQGLSSJPHCGIILP-UHFFFAOYSA-N
MW351.31 g/mol
LogP0.87
Rot. Bonds5

About 2-[[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 119244820) has the molecular formula C12H12F3N3O4S and a molecular weight of 351.31 g/mol. Its IUPAC name is 2-[[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID119244820
Molecular FormulaC12H12F3N3O4S
Molecular Weight351.31 g/mol
Exact Mass351.05
IUPAC Name2-[[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CNC(=O)C2CC(=O)N(CC(F)(F)F)C2)n1
InChIInChI=1S/C12H12F3N3O4S/c13-12(14,15)5-18-3-6(1-9(18)19)10(20)16-2-8-17-7(4-23-8)11(21)22/h4,6H,1-3,5H2,(H,16,20)(H,21,22)
InChIKeyQGLSSJPHCGIILP-UHFFFAOYSA-N
XLogP0.87
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 119244820) is 2-[[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(CNC(=O)C2CC(=O)N(CC(F)(F)F)C2)n1.
What is the InChIKey of 2-[[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is QGLSSJPHCGIILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O4S/c13-12(14,15)5-18-3-6(1-9(18)19)10(20)16-2-8-17-7(4-23-8)11(21)22/h4,6H,1-3,5H2,(H,16,20)(H,21,22).
What are the key properties of 2-[[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 351.31 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 119244820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).