bis(2,2,2-trifluoroethyl) 2-(1,3-thiazolidin-2-ylidene)propanedioate

C10H9F6NO4S — CID 15947005

IUPACbis(2,2,2-trifluoroethyl) 2-(1,3-thiazolidin-2-ylidene)propanedioate
SMILESO=C(OCC(F)(F)F)C(C(=O)OCC(F)(F)F)=C1NCCS1
InChIInChI=1S/C10H9F6NO4S/c11-9(12,13)3-20-7(18)5(6-17-1-2-22-6)8(19)21-4-10(14,15)16/h17H,1-4H2
InChIKeyIHLPLRJPAJWQOE-UHFFFAOYSA-N
MW353.24 g/mol
LogP1.75
Rot. Bonds4

About bis(2,2,2-trifluoroethyl) 2-(1,3-thiazolidin-2-ylidene)propanedioate

bis(2,2,2-trifluoroethyl) 2-(1,3-thiazolidin-2-ylidene)propanedioate (PubChem CID 15947005) has the molecular formula C10H9F6NO4S and a molecular weight of 353.24 g/mol. Its IUPAC name is bis(2,2,2-trifluoroethyl) 2-(1,3-thiazolidin-2-ylidene)propanedioate.

Molecular Properties

Compound Namebis(2,2,2-trifluoroethyl) 2-(1,3-thiazolidin-2-ylidene)propanedioate
PubChem CID15947005
Molecular FormulaC10H9F6NO4S
Molecular Weight353.24 g/mol
Exact Mass353.02
IUPAC Namebis(2,2,2-trifluoroethyl) 2-(1,3-thiazolidin-2-ylidene)propanedioate
SMILESO=C(OCC(F)(F)F)C(C(=O)OCC(F)(F)F)=C1NCCS1
InChIInChI=1S/C10H9F6NO4S/c11-9(12,13)3-20-7(18)5(6-17-1-2-22-6)8(19)21-4-10(14,15)16/h17H,1-4H2
InChIKeyIHLPLRJPAJWQOE-UHFFFAOYSA-N
XLogP1.75
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2,2,2-trifluoroethyl) 2-(1,3-thiazolidin-2-ylidene)propanedioate?
The IUPAC name of bis(2,2,2-trifluoroethyl) 2-(1,3-thiazolidin-2-ylidene)propanedioate (CID 15947005) is bis(2,2,2-trifluoroethyl) 2-(1,3-thiazolidin-2-ylidene)propanedioate.
What is the SMILES notation for bis(2,2,2-trifluoroethyl) 2-(1,3-thiazolidin-2-ylidene)propanedioate?
The canonical SMILES for bis(2,2,2-trifluoroethyl) 2-(1,3-thiazolidin-2-ylidene)propanedioate is O=C(OCC(F)(F)F)C(C(=O)OCC(F)(F)F)=C1NCCS1.
What is the InChIKey of bis(2,2,2-trifluoroethyl) 2-(1,3-thiazolidin-2-ylidene)propanedioate?
The InChIKey is IHLPLRJPAJWQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F6NO4S/c11-9(12,13)3-20-7(18)5(6-17-1-2-22-6)8(19)21-4-10(14,15)16/h17H,1-4H2.
What are the key properties of bis(2,2,2-trifluoroethyl) 2-(1,3-thiazolidin-2-ylidene)propanedioate?
bis(2,2,2-trifluoroethyl) 2-(1,3-thiazolidin-2-ylidene)propanedioate has a molecular weight of 353.24 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,2-trifluoroethyl) 2-(1,3-thiazolidin-2-ylidene)propanedioate is sourced from PubChem (CID 15947005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).