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

C24H18F3NO3S — CID 127025285

IUPAC5-[[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(OCc3cccc(-c4ccc(C(F)(F)F)cc4)c3)cc2)S1
InChIInChI=1S/C24H18F3NO3S/c25-24(26,27)19-8-6-17(7-9-19)18-3-1-2-16(12-18)14-31-20-10-4-15(5-11-20)13-21-22(29)28-23(30)32-21/h1-12,21H,13-14H2,(H,28,29,30)
InChIKeyUMEBSJWAIVOJGA-UHFFFAOYSA-N
MW457.47 g/mol
LogP5.85
Rot. Bonds6

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

5-[[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 127025285) has the molecular formula C24H18F3NO3S and a molecular weight of 457.47 g/mol. Its IUPAC name is 5-[[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID127025285
Molecular FormulaC24H18F3NO3S
Molecular Weight457.47 g/mol
Exact Mass457.10
IUPAC Name5-[[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(OCc3cccc(-c4ccc(C(F)(F)F)cc4)c3)cc2)S1
InChIInChI=1S/C24H18F3NO3S/c25-24(26,27)19-8-6-17(7-9-19)18-3-1-2-16(12-18)14-31-20-10-4-15(5-11-20)13-21-22(29)28-23(30)32-21/h1-12,21H,13-14H2,(H,28,29,30)
InChIKeyUMEBSJWAIVOJGA-UHFFFAOYSA-N
XLogP5.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.47
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 127025285) is 5-[[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Cc2ccc(OCc3cccc(-c4ccc(C(F)(F)F)cc4)c3)cc2)S1.
What is the InChIKey of 5-[[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is UMEBSJWAIVOJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO3S/c25-24(26,27)19-8-6-17(7-9-19)18-3-1-2-16(12-18)14-31-20-10-4-15(5-11-20)13-21-22(29)28-23(30)32-21/h1-12,21H,13-14H2,(H,28,29,30).
What are the key properties of 5-[[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 457.47 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 127025285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).