5-[[2-ethoxy-4-[2-(hydroxymethyl)-4-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C20H18F3NO5S — CID 143273981

IUPAC5-[[2-ethoxy-4-[2-(hydroxymethyl)-4-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(Oc2ccc(C(F)(F)F)cc2CO)ccc1CC1SC(=O)NC1=O
InChIInChI=1S/C20H18F3NO5S/c1-2-28-16-9-14(5-3-11(16)8-17-18(26)24-19(27)30-17)29-15-6-4-13(20(21,22)23)7-12(15)10-25/h3-7,9,17,25H,2,8,10H2,1H3,(H,24,26,27)
InChIKeyFAECWZZHTBSIJV-UHFFFAOYSA-N
MW441.43 g/mol
LogP4.28
Rot. Bonds7

About 5-[[2-ethoxy-4-[2-(hydroxymethyl)-4-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[2-ethoxy-4-[2-(hydroxymethyl)-4-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 143273981) has the molecular formula C20H18F3NO5S and a molecular weight of 441.43 g/mol. Its IUPAC name is 5-[[2-ethoxy-4-[2-(hydroxymethyl)-4-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[2-ethoxy-4-[2-(hydroxymethyl)-4-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID143273981
Molecular FormulaC20H18F3NO5S
Molecular Weight441.43 g/mol
Exact Mass441.09
IUPAC Name5-[[2-ethoxy-4-[2-(hydroxymethyl)-4-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(Oc2ccc(C(F)(F)F)cc2CO)ccc1CC1SC(=O)NC1=O
InChIInChI=1S/C20H18F3NO5S/c1-2-28-16-9-14(5-3-11(16)8-17-18(26)24-19(27)30-17)29-15-6-4-13(20(21,22)23)7-12(15)10-25/h3-7,9,17,25H,2,8,10H2,1H3,(H,24,26,27)
InChIKeyFAECWZZHTBSIJV-UHFFFAOYSA-N
XLogP4.28
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[[2-ethoxy-4-[2-(hydroxymethyl)-4-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

5-[[4-(2-chlorophenoxy)-2-ethoxyphenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 143273850
5-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylphenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 46216676
5-[[4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 139710435
(5S)-5-[(4-ethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 130307890
2-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-(trifluoromethyl)phenoxy]phenyl]acetic acid
CID 11992263
5-[[4-(8-chloroquinolin-4-yl)oxy-2-ethylphenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 143665424
2-[2-ethoxy-5-(trifluoromethyl)phenyl]acetic acid
CID 82262840
[2-ethoxy-4-(trifluoromethoxy)phenyl]methanol
CID 170997954
5-[[4-(6,8-dimethylquinolin-4-yl)oxy-2-ethylphenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 143665418
5-[[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 58596453
N-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-methoxyphenyl]methyl]-2-methoxy-4-(trifluoromethyl)benzamide
CID 20777453
5-[[2-(2,4-dichlorophenoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 15605422

Frequently Asked Questions

What is the IUPAC name of 5-[[2-ethoxy-4-[2-(hydroxymethyl)-4-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[2-ethoxy-4-[2-(hydroxymethyl)-4-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 143273981) is 5-[[2-ethoxy-4-[2-(hydroxymethyl)-4-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[2-ethoxy-4-[2-(hydroxymethyl)-4-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[2-ethoxy-4-[2-(hydroxymethyl)-4-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is CCOc1cc(Oc2ccc(C(F)(F)F)cc2CO)ccc1CC1SC(=O)NC1=O.
What is the InChIKey of 5-[[2-ethoxy-4-[2-(hydroxymethyl)-4-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is FAECWZZHTBSIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO5S/c1-2-28-16-9-14(5-3-11(16)8-17-18(26)24-19(27)30-17)29-15-6-4-13(20(21,22)23)7-12(15)10-25/h3-7,9,17,25H,2,8,10H2,1H3,(H,24,26,27).
What are the key properties of 5-[[2-ethoxy-4-[2-(hydroxymethyl)-4-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[2-ethoxy-4-[2-(hydroxymethyl)-4-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 441.43 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-ethoxy-4-[2-(hydroxymethyl)-4-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 143273981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).