[3-(2,2,2-trifluoroacetyl)-1,3-thiazolidin-2-yl]methyl benzoate

C13H12F3NO3S — CID 11723457

IUPAC[3-(2,2,2-trifluoroacetyl)-1,3-thiazolidin-2-yl]methyl benzoate
SMILESO=C(OCC1SCCN1C(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C13H12F3NO3S/c14-13(15,16)12(19)17-6-7-21-10(17)8-20-11(18)9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyVMDGDQBIUXDVGS-UHFFFAOYSA-N
MW319.30 g/mol
LogP2.31
Rot. Bonds3

About [3-(2,2,2-trifluoroacetyl)-1,3-thiazolidin-2-yl]methyl benzoate

[3-(2,2,2-trifluoroacetyl)-1,3-thiazolidin-2-yl]methyl benzoate (PubChem CID 11723457) has the molecular formula C13H12F3NO3S and a molecular weight of 319.30 g/mol. Its IUPAC name is [3-(2,2,2-trifluoroacetyl)-1,3-thiazolidin-2-yl]methyl benzoate.

Molecular Properties

Compound Name[3-(2,2,2-trifluoroacetyl)-1,3-thiazolidin-2-yl]methyl benzoate
PubChem CID11723457
Molecular FormulaC13H12F3NO3S
Molecular Weight319.30 g/mol
Exact Mass319.05
IUPAC Name[3-(2,2,2-trifluoroacetyl)-1,3-thiazolidin-2-yl]methyl benzoate
SMILESO=C(OCC1SCCN1C(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C13H12F3NO3S/c14-13(15,16)12(19)17-6-7-21-10(17)8-20-11(18)9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyVMDGDQBIUXDVGS-UHFFFAOYSA-N
XLogP2.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-Oxopyrrolidin-1-yl)ethyl 2,4-difluorobenzoate
CID 2374862
2-(2-Oxopyrrolidin-1-yl)ethyl 2,3,4,5-tetrafluorobenzoate
CID 2420777
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl benzoate
CID 7503813
2-(2-Oxopyrrolidin-1-yl)ethyl benzoate
CID 2375131
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-methylsulfanylbenzoate
CID 6215600
(2-Oxo-2-pyrrolidin-1-ylethyl) 4-fluorobenzoate
CID 2371316
(2-Oxo-2-pyrrolidin-1-ylethyl) 3-fluorobenzoate
CID 17421726
(2-Oxo-2-pyrrolidin-1-ylethyl) 2,6-difluorobenzoate
CID 17436298
(1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-[3-(trifluoromethyl)benzoyl]oxypyrrolidin-1-ium-1-carboxylic acid
CID 57205565
[1-(2,2-Difluoroacetyl)pyrrolidin-3-yl]methyl benzoate
CID 134249432
[(3S)-1-(2,2-difluoroacetyl)pyrrolidin-3-yl]methyl benzoate
CID 134249435
[(3S)-1-(2,2-difluoroacetyl)pyrrolidin-3-yl] 2-methylbenzoate
CID 172838250

Frequently Asked Questions

What is the IUPAC name of [3-(2,2,2-trifluoroacetyl)-1,3-thiazolidin-2-yl]methyl benzoate?
The IUPAC name of [3-(2,2,2-trifluoroacetyl)-1,3-thiazolidin-2-yl]methyl benzoate (CID 11723457) is [3-(2,2,2-trifluoroacetyl)-1,3-thiazolidin-2-yl]methyl benzoate.
What is the SMILES notation for [3-(2,2,2-trifluoroacetyl)-1,3-thiazolidin-2-yl]methyl benzoate?
The canonical SMILES for [3-(2,2,2-trifluoroacetyl)-1,3-thiazolidin-2-yl]methyl benzoate is O=C(OCC1SCCN1C(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of [3-(2,2,2-trifluoroacetyl)-1,3-thiazolidin-2-yl]methyl benzoate?
The InChIKey is VMDGDQBIUXDVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3S/c14-13(15,16)12(19)17-6-7-21-10(17)8-20-11(18)9-4-2-1-3-5-9/h1-5,10H,6-8H2.
What are the key properties of [3-(2,2,2-trifluoroacetyl)-1,3-thiazolidin-2-yl]methyl benzoate?
[3-(2,2,2-trifluoroacetyl)-1,3-thiazolidin-2-yl]methyl benzoate has a molecular weight of 319.30 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2,2-trifluoroacetyl)-1,3-thiazolidin-2-yl]methyl benzoate is sourced from PubChem (CID 11723457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).