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

C20H15F3N2O2S — CID 18973236

IUPAC4-[[1-[[2-(trifluoromethyl)phenyl]methyl]indol-4-yl]methyl]-1,3-thiazolidine-2,5-dione
SMILESO=C1NC(Cc2cccc3c2ccn3Cc2ccccc2C(F)(F)F)C(=O)S1
InChIInChI=1S/C20H15F3N2O2S/c21-20(22,23)15-6-2-1-4-13(15)11-25-9-8-14-12(5-3-7-17(14)25)10-16-18(26)28-19(27)24-16/h1-9,16H,10-11H2,(H,24,27)
InChIKeyPVBBSEUFAOXGLR-UHFFFAOYSA-N
MW404.41 g/mol
LogP4.60
Rot. Bonds4

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

4-[[1-[[2-(trifluoromethyl)phenyl]methyl]indol-4-yl]methyl]-1,3-thiazolidine-2,5-dione (PubChem CID 18973236) has the molecular formula C20H15F3N2O2S and a molecular weight of 404.41 g/mol. Its IUPAC name is 4-[[1-[[2-(trifluoromethyl)phenyl]methyl]indol-4-yl]methyl]-1,3-thiazolidine-2,5-dione.

Molecular Properties

Compound Name4-[[1-[[2-(trifluoromethyl)phenyl]methyl]indol-4-yl]methyl]-1,3-thiazolidine-2,5-dione
PubChem CID18973236
Molecular FormulaC20H15F3N2O2S
Molecular Weight404.41 g/mol
Exact Mass404.08
IUPAC Name4-[[1-[[2-(trifluoromethyl)phenyl]methyl]indol-4-yl]methyl]-1,3-thiazolidine-2,5-dione
SMILESO=C1NC(Cc2cccc3c2ccn3Cc2ccccc2C(F)(F)F)C(=O)S1
InChIInChI=1S/C20H15F3N2O2S/c21-20(22,23)15-6-2-1-4-13(15)11-25-9-8-14-12(5-3-7-17(14)25)10-16-18(26)28-19(27)24-16/h1-9,16H,10-11H2,(H,24,27)
InChIKeyPVBBSEUFAOXGLR-UHFFFAOYSA-N
XLogP4.60
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[2-(trifluoromethyl)phenyl]methyl]indol-4-yl]methyl]-1,3-thiazolidine-2,5-dione?
The IUPAC name of 4-[[1-[[2-(trifluoromethyl)phenyl]methyl]indol-4-yl]methyl]-1,3-thiazolidine-2,5-dione (CID 18973236) is 4-[[1-[[2-(trifluoromethyl)phenyl]methyl]indol-4-yl]methyl]-1,3-thiazolidine-2,5-dione.
What is the SMILES notation for 4-[[1-[[2-(trifluoromethyl)phenyl]methyl]indol-4-yl]methyl]-1,3-thiazolidine-2,5-dione?
The canonical SMILES for 4-[[1-[[2-(trifluoromethyl)phenyl]methyl]indol-4-yl]methyl]-1,3-thiazolidine-2,5-dione is O=C1NC(Cc2cccc3c2ccn3Cc2ccccc2C(F)(F)F)C(=O)S1.
What is the InChIKey of 4-[[1-[[2-(trifluoromethyl)phenyl]methyl]indol-4-yl]methyl]-1,3-thiazolidine-2,5-dione?
The InChIKey is PVBBSEUFAOXGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O2S/c21-20(22,23)15-6-2-1-4-13(15)11-25-9-8-14-12(5-3-7-17(14)25)10-16-18(26)28-19(27)24-16/h1-9,16H,10-11H2,(H,24,27).
What are the key properties of 4-[[1-[[2-(trifluoromethyl)phenyl]methyl]indol-4-yl]methyl]-1,3-thiazolidine-2,5-dione?
4-[[1-[[2-(trifluoromethyl)phenyl]methyl]indol-4-yl]methyl]-1,3-thiazolidine-2,5-dione has a molecular weight of 404.41 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[2-(trifluoromethyl)phenyl]methyl]indol-4-yl]methyl]-1,3-thiazolidine-2,5-dione is sourced from PubChem (CID 18973236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).