2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid

C10H13F3N2O4S — CID 79261466

IUPAC2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)CCN1CCSC1=O
InChIInChI=1S/C10H13F3N2O4S/c11-10(12,13)6-15(5-8(17)18)7(16)1-2-14-3-4-20-9(14)19/h1-6H2,(H,17,18)
InChIKeyOZQVOXOIRHCDQH-UHFFFAOYSA-N
MW314.29 g/mol
LogP1.02
Rot. Bonds6

About 2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79261466) has the molecular formula C10H13F3N2O4S and a molecular weight of 314.29 g/mol. Its IUPAC name is 2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79261466
Molecular FormulaC10H13F3N2O4S
Molecular Weight314.29 g/mol
Exact Mass314.05
IUPAC Name2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)CCN1CCSC1=O
InChIInChI=1S/C10H13F3N2O4S/c11-10(12,13)6-15(5-8(17)18)7(16)1-2-14-3-4-20-9(14)19/h1-6H2,(H,17,18)
InChIKeyOZQVOXOIRHCDQH-UHFFFAOYSA-N
XLogP1.02
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,3,3-Trifluoropropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 24698047
(4R)-3-(3,3,3-trifluoropropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 28189539
2-[[2-(4-Oxo-1,3-thiazolidin-3-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258141
3,3,3-Trifluoro-2-methyl-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid
CID 79796070
N-(2-hydroxyethyl)-3-(2-oxo-1,3-thiazolidin-3-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 103915356
2-[3-(2-Oxo-1,3-thiazolidin-3-yl)propanoylamino]acetic acid
CID 43170576
2-[Methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid
CID 43356379
2-[Ethyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid
CID 54901086
2-[Cyclopropyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid
CID 54946213
2-[Methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid
CID 55096576
2-[Carboxymethyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid
CID 55247068
2-[Butan-2-yl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid
CID 60829735

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79261466) is 2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)C(=O)CCN1CCSC1=O.
What is the InChIKey of 2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is OZQVOXOIRHCDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O4S/c11-10(12,13)6-15(5-8(17)18)7(16)1-2-14-3-4-20-9(14)19/h1-6H2,(H,17,18).
What are the key properties of 2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 314.29 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79261466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).