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

C18H10Br2F3NO2S — CID 51347297

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

(5Z)-5-[(3,5-dibromophenyl)methylidene]-3-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 51347297) has the molecular formula C18H10Br2F3NO2S and a molecular weight of 521.15 g/mol. Its IUPAC name is (5Z)-5-[(3,5-dibromophenyl)methylidene]-3-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[(3,5-dibromophenyl)methylidene]-3-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 51347297
• Molecular Formula: C18H10Br2F3NO2S
• Molecular Weight: 521.15 g/mol
• Exact Mass: 518.88
• IUPAC Name: (5Z)-5-[(3,5-dibromophenyl)methylidene]-3-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C\c2cc(Br)cc(Br)c2)C(=O)N1Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H10Br2F3NO2S/c19-12-5-10(6-13(20)8-12)7-15-16(25)24(17(26)27-15)9-11-3-1-2-4-14(11)18(21,22)23/h1-8H,9H2/b15-7-
• InChIKey: BPEQXPXHNNOHHQ-CHHVJCJISA-N
• XLogP: 6.47
• TPSA: 37.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.15
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', '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 (5Z)-5-[(3,5-dibromophenyl)methylidene]-3-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[(3,5-dibromophenyl)methylidene]-3-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 51347297) is (5Z)-5-[(3,5-dibromophenyl)methylidene]-3-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-5-[(3,5-dibromophenyl)methylidene]-3-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2cc(Br)cc(Br)c2)C(=O)N1Cc1ccccc1C(F)(F)F.

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

The InChIKey is BPEQXPXHNNOHHQ-CHHVJCJISA-N. The full InChI is InChI=1S/C18H10Br2F3NO2S/c19-12-5-10(6-13(20)8-12)7-15-16(25)24(17(26)27-15)9-11-3-1-2-4-14(11)18(21,22)23/h1-8H,9H2/b15-7-.

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

(5Z)-5-[(3,5-dibromophenyl)methylidene]-3-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 521.15 g/mol, XLogP of 6.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(3,5-dibromophenyl)methylidene]-3-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 51347297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).