5-[[3,4-dihydroxy-5-(trifluoromethyl)phenyl]methylidene]-3-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidine-2,4-dione

C21H18F3NO4S — CID 75628131

About 5-[[3,4-dihydroxy-5-(trifluoromethyl)phenyl]methylidene]-3-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidine-2,4-dione

5-[[3,4-dihydroxy-5-(trifluoromethyl)phenyl]methylidene]-3-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 75628131) has the molecular formula C21H18F3NO4S and a molecular weight of 437.44 g/mol. Its IUPAC name is 5-[[3,4-dihydroxy-5-(trifluoromethyl)phenyl]methylidene]-3-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[3,4-dihydroxy-5-(trifluoromethyl)phenyl]methylidene]-3-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 75628131
• Molecular Formula: C21H18F3NO4S
• Molecular Weight: 437.44 g/mol
• Exact Mass: 437.09
• IUPAC Name: 5-[[3,4-dihydroxy-5-(trifluoromethyl)phenyl]methylidene]-3-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: CC(C)c1ccc(CN2C(=O)SC(=Cc3cc(O)c(O)c(C(F)(F)F)c3)C2=O)cc1
• InChI: InChI=1S/C21H18F3NO4S/c1-11(2)14-5-3-12(4-6-14)10-25-19(28)17(30-20(25)29)9-13-7-15(21(22,23)24)18(27)16(26)8-13/h3-9,11,26-27H,10H2,1-2H3
• InChIKey: PSCQHOABYUCDLG-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 77.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.44
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[3,4-dihydroxy-5-(trifluoromethyl)phenyl]methylidene]-3-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[3,4-dihydroxy-5-(trifluoromethyl)phenyl]methylidene]-3-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 75628131) is 5-[[3,4-dihydroxy-5-(trifluoromethyl)phenyl]methylidene]-3-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[3,4-dihydroxy-5-(trifluoromethyl)phenyl]methylidene]-3-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[3,4-dihydroxy-5-(trifluoromethyl)phenyl]methylidene]-3-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidine-2,4-dione is CC(C)c1ccc(CN2C(=O)SC(=Cc3cc(O)c(O)c(C(F)(F)F)c3)C2=O)cc1.

What is the InChIKey of 5-[[3,4-dihydroxy-5-(trifluoromethyl)phenyl]methylidene]-3-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is PSCQHOABYUCDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO4S/c1-11(2)14-5-3-12(4-6-14)10-25-19(28)17(30-20(25)29)9-13-7-15(21(22,23)24)18(27)16(26)8-13/h3-9,11,26-27H,10H2,1-2H3.

What are the key properties of 5-[[3,4-dihydroxy-5-(trifluoromethyl)phenyl]methylidene]-3-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidine-2,4-dione?

5-[[3,4-dihydroxy-5-(trifluoromethyl)phenyl]methylidene]-3-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 437.44 g/mol, XLogP of 5.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3,4-dihydroxy-5-(trifluoromethyl)phenyl]methylidene]-3-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 75628131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).