1,3-thiazolidine-4-carboxylic acid;2,2,2-trifluoroacetic acid

C6H8F3NO4S — CID 172787478

IUPAC1,3-thiazolidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1CSCN1
InChIInChI=1S/C4H7NO2S.C2HF3O2/c6-4(7)3-1-8-2-5-3;3-2(4,5)1(6)7/h3,5H,1-2H2,(H,6,7);(H,6,7)
InChIKeyPCFJFHKIIOSXKY-UHFFFAOYSA-N
MW247.19 g/mol
LogP0.37
Rot. Bonds1

About 1,3-thiazolidine-4-carboxylic acid;2,2,2-trifluoroacetic acid

1,3-thiazolidine-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 172787478) has the molecular formula C6H8F3NO4S and a molecular weight of 247.19 g/mol. Its IUPAC name is 1,3-thiazolidine-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,3-thiazolidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID172787478
Molecular FormulaC6H8F3NO4S
Molecular Weight247.19 g/mol
Exact Mass247.01
IUPAC Name1,3-thiazolidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1CSCN1
InChIInChI=1S/C4H7NO2S.C2HF3O2/c6-4(7)3-1-8-2-5-3;3-2(4,5)1(6)7/h3,5H,1-2H2,(H,6,7);(H,6,7)
InChIKeyPCFJFHKIIOSXKY-UHFFFAOYSA-N
XLogP0.37
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.19
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-thiazolidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 1,3-thiazolidine-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 172787478) is 1,3-thiazolidine-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,3-thiazolidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,3-thiazolidine-4-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)C1CSCN1.
What is the InChIKey of 1,3-thiazolidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is PCFJFHKIIOSXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO2S.C2HF3O2/c6-4(7)3-1-8-2-5-3;3-2(4,5)1(6)7/h3,5H,1-2H2,(H,6,7);(H,6,7).
What are the key properties of 1,3-thiazolidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
1,3-thiazolidine-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 247.19 g/mol, XLogP of 0.37, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazolidine-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172787478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).