4-[[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyindol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid

C36H24F6N2O5S — CID 59100200

About 4-[[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyindol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid

4-[[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyindol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid (PubChem CID 59100200) has the molecular formula C36H24F6N2O5S and a molecular weight of 710.65 g/mol. Its IUPAC name is 4-[[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyindol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyindol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
• PubChem CID: 59100200
• Molecular Formula: C36H24F6N2O5S
• Molecular Weight: 710.65 g/mol
• Exact Mass: 710.13
• IUPAC Name: 4-[[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyindol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
• SMILES: O=C(O)c1ccc(CN2C(=O)S/C(=C/c3cc4cc(OCc5ccccc5)ccc4n3Cc3ccc(C(F)(F)F)cc3C(F)(F)F)C2=O)cc1
• InChI: InChI=1S/C36H24F6N2O5S/c37-35(38,39)26-11-10-24(29(16-26)36(40,41)42)19-43-27(14-25-15-28(12-13-30(25)43)49-20-22-4-2-1-3-5-22)17-31-32(45)44(34(48)50-31)18-21-6-8-23(9-7-21)33(46)47/h1-17H,18-20H2,(H,46,47)/b31-17+
• InChIKey: DKPNQVXYKLJTNP-KBVAKVRCSA-N
• XLogP: 9.24
• TPSA: 88.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.65
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyindol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?

The IUPAC name of 4-[[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyindol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid (CID 59100200) is 4-[[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyindol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid.

What is the SMILES notation for 4-[[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyindol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?

The canonical SMILES for 4-[[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyindol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2C(=O)S/C(=C/c3cc4cc(OCc5ccccc5)ccc4n3Cc3ccc(C(F)(F)F)cc3C(F)(F)F)C2=O)cc1.

What is the InChIKey of 4-[[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyindol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?

The InChIKey is DKPNQVXYKLJTNP-KBVAKVRCSA-N. The full InChI is InChI=1S/C36H24F6N2O5S/c37-35(38,39)26-11-10-24(29(16-26)36(40,41)42)19-43-27(14-25-15-28(12-13-30(25)43)49-20-22-4-2-1-3-5-22)17-31-32(45)44(34(48)50-31)18-21-6-8-23(9-7-21)33(46)47/h1-17H,18-20H2,(H,46,47)/b31-17+.

What are the key properties of 4-[[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyindol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?

4-[[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyindol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid has a molecular weight of 710.65 g/mol, XLogP of 9.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyindol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 59100200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).