[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] formate

C20H16F3NO5S — CID 88928818

IUPAC[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] formate
SMILESO=COC(COc1ccc(CC2SC(=O)NC2=O)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H16F3NO5S/c21-20(22,23)14-3-1-2-13(9-14)16(29-11-25)10-28-15-6-4-12(5-7-15)8-17-18(26)24-19(27)30-17/h1-7,9,11,16-17H,8,10H2,(H,24,26,27)
InChIKeyLCCXDDKTOHAGOO-UHFFFAOYSA-N
MW439.41 g/mol
LogP3.89
Rot. Bonds8

About [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] formate

[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] formate (PubChem CID 88928818) has the molecular formula C20H16F3NO5S and a molecular weight of 439.41 g/mol. Its IUPAC name is [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] formate.

Molecular Properties

Compound Name[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] formate
PubChem CID88928818
Molecular FormulaC20H16F3NO5S
Molecular Weight439.41 g/mol
Exact Mass439.07
IUPAC Name[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] formate
SMILESO=COC(COc1ccc(CC2SC(=O)NC2=O)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H16F3NO5S/c21-20(22,23)14-3-1-2-13(9-14)16(29-11-25)10-28-15-6-4-12(5-7-15)8-17-18(26)24-19(27)30-17/h1-7,9,11,16-17H,8,10H2,(H,24,26,27)
InChIKeyLCCXDDKTOHAGOO-UHFFFAOYSA-N
XLogP3.89
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] formate?
The IUPAC name of [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] formate (CID 88928818) is [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] formate.
What is the SMILES notation for [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] formate?
The canonical SMILES for [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] formate is O=COC(COc1ccc(CC2SC(=O)NC2=O)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] formate?
The InChIKey is LCCXDDKTOHAGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO5S/c21-20(22,23)14-3-1-2-13(9-14)16(29-11-25)10-28-15-6-4-12(5-7-15)8-17-18(26)24-19(27)30-17/h1-7,9,11,16-17H,8,10H2,(H,24,26,27).
What are the key properties of [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] formate?
[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] formate has a molecular weight of 439.41 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] formate is sourced from PubChem (CID 88928818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).