2,2,2-trifluoro-1-[(2S)-2-[2-(furan-3-yl)-1,3-thiazol-4-yl]pyrrolidin-1-yl]ethanone

C13H11F3N2O2S — CID 124619038

IUPAC2,2,2-trifluoro-1-[(2S)-2-[2-(furan-3-yl)-1,3-thiazol-4-yl]pyrrolidin-1-yl]ethanone
SMILESO=C(N1CCC[C@H]1c1csc(-c2ccoc2)n1)C(F)(F)F
InChIInChI=1S/C13H11F3N2O2S/c14-13(15,16)12(19)18-4-1-2-10(18)9-7-21-11(17-9)8-3-5-20-6-8/h3,5-7,10H,1-2,4H2/t10-/m0/s1
InChIKeyOFVPFRZJAVLIIM-JTQLQIEISA-N
MW316.30 g/mol
LogP3.63
Rot. Bonds2

About 2,2,2-trifluoro-1-[(2S)-2-[2-(furan-3-yl)-1,3-thiazol-4-yl]pyrrolidin-1-yl]ethanone

2,2,2-trifluoro-1-[(2S)-2-[2-(furan-3-yl)-1,3-thiazol-4-yl]pyrrolidin-1-yl]ethanone (PubChem CID 124619038) has the molecular formula C13H11F3N2O2S and a molecular weight of 316.30 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[(2S)-2-[2-(furan-3-yl)-1,3-thiazol-4-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[(2S)-2-[2-(furan-3-yl)-1,3-thiazol-4-yl]pyrrolidin-1-yl]ethanone
PubChem CID124619038
Molecular FormulaC13H11F3N2O2S
Molecular Weight316.30 g/mol
Exact Mass316.05
IUPAC Name2,2,2-trifluoro-1-[(2S)-2-[2-(furan-3-yl)-1,3-thiazol-4-yl]pyrrolidin-1-yl]ethanone
SMILESO=C(N1CCC[C@H]1c1csc(-c2ccoc2)n1)C(F)(F)F
InChIInChI=1S/C13H11F3N2O2S/c14-13(15,16)12(19)18-4-1-2-10(18)9-7-21-11(17-9)8-3-5-20-6-8/h3,5-7,10H,1-2,4H2/t10-/m0/s1
InChIKeyOFVPFRZJAVLIIM-JTQLQIEISA-N
XLogP3.63
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[(2S)-2-[2-(furan-3-yl)-1,3-thiazol-4-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[(2S)-2-[2-(furan-3-yl)-1,3-thiazol-4-yl]pyrrolidin-1-yl]ethanone (CID 124619038) is 2,2,2-trifluoro-1-[(2S)-2-[2-(furan-3-yl)-1,3-thiazol-4-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[(2S)-2-[2-(furan-3-yl)-1,3-thiazol-4-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[(2S)-2-[2-(furan-3-yl)-1,3-thiazol-4-yl]pyrrolidin-1-yl]ethanone is O=C(N1CCC[C@H]1c1csc(-c2ccoc2)n1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[(2S)-2-[2-(furan-3-yl)-1,3-thiazol-4-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is OFVPFRZJAVLIIM-JTQLQIEISA-N. The full InChI is InChI=1S/C13H11F3N2O2S/c14-13(15,16)12(19)18-4-1-2-10(18)9-7-21-11(17-9)8-3-5-20-6-8/h3,5-7,10H,1-2,4H2/t10-/m0/s1.
What are the key properties of 2,2,2-trifluoro-1-[(2S)-2-[2-(furan-3-yl)-1,3-thiazol-4-yl]pyrrolidin-1-yl]ethanone?
2,2,2-trifluoro-1-[(2S)-2-[2-(furan-3-yl)-1,3-thiazol-4-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 316.30 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[(2S)-2-[2-(furan-3-yl)-1,3-thiazol-4-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 124619038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).