2-[(2-oxo-1,3-thiazolidine-4-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid

C8H9F3N2O4S — CID 79257967

IUPAC2-[(2-oxo-1,3-thiazolidine-4-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)C1CSC(=O)N1
InChIInChI=1S/C8H9F3N2O4S/c9-8(10,11)3-13(1-5(14)15)6(16)4-2-18-7(17)12-4/h4H,1-3H2,(H,12,17)(H,14,15)
InChIKeyCGJIKNJKNAUWJO-UHFFFAOYSA-N
MW286.23 g/mol
LogP0.29
Rot. Bonds4

About 2-[(2-oxo-1,3-thiazolidine-4-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(2-oxo-1,3-thiazolidine-4-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79257967) has the molecular formula C8H9F3N2O4S and a molecular weight of 286.23 g/mol. Its IUPAC name is 2-[(2-oxo-1,3-thiazolidine-4-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-oxo-1,3-thiazolidine-4-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79257967
Molecular FormulaC8H9F3N2O4S
Molecular Weight286.23 g/mol
Exact Mass286.02
IUPAC Name2-[(2-oxo-1,3-thiazolidine-4-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)C1CSC(=O)N1
InChIInChI=1S/C8H9F3N2O4S/c9-8(10,11)3-13(1-5(14)15)6(16)4-2-18-7(17)12-4/h4H,1-3H2,(H,12,17)(H,14,15)
InChIKeyCGJIKNJKNAUWJO-UHFFFAOYSA-N
XLogP0.29
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.23
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-oxo-1,3-thiazolidine-4-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(2-oxo-1,3-thiazolidine-4-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79257967) is 2-[(2-oxo-1,3-thiazolidine-4-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(2-oxo-1,3-thiazolidine-4-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(2-oxo-1,3-thiazolidine-4-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)C(=O)C1CSC(=O)N1.
What is the InChIKey of 2-[(2-oxo-1,3-thiazolidine-4-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is CGJIKNJKNAUWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O4S/c9-8(10,11)3-13(1-5(14)15)6(16)4-2-18-7(17)12-4/h4H,1-3H2,(H,12,17)(H,14,15).
What are the key properties of 2-[(2-oxo-1,3-thiazolidine-4-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(2-oxo-1,3-thiazolidine-4-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 286.23 g/mol, XLogP of 0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-oxo-1,3-thiazolidine-4-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79257967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).