(5E)-5-[[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(3,4-dichlorophenyl)-1,3-thiazolidine-2,4-dione

C23H9Br2Cl2F3N2O5S — CID 50870763

About (5E)-5-[[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(3,4-dichlorophenyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(3,4-dichlorophenyl)-1,3-thiazolidine-2,4-dione (PubChem CID 50870763) has the molecular formula C23H9Br2Cl2F3N2O5S and a molecular weight of 713.11 g/mol. Its IUPAC name is (5E)-5-[[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(3,4-dichlorophenyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(3,4-dichlorophenyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 50870763
• Molecular Formula: C23H9Br2Cl2F3N2O5S
• Molecular Weight: 713.11 g/mol
• Exact Mass: 709.79
• IUPAC Name: (5E)-5-[[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(3,4-dichlorophenyl)-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2cc(Br)c(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Br)c2)C(=O)N1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C23H9Br2Cl2F3N2O5S/c24-13-5-10(7-19-21(33)31(22(34)38-19)12-2-3-15(26)16(27)9-12)6-14(25)20(13)37-18-4-1-11(23(28,29)30)8-17(18)32(35)36/h1-9H/b19-7+
• InChIKey: WDVYVIZWDOKXJH-FBCYGCLPSA-N
• XLogP: 9.48
• TPSA: 89.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.11
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(3,4-dichlorophenyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(3,4-dichlorophenyl)-1,3-thiazolidine-2,4-dione (CID 50870763) is (5E)-5-[[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(3,4-dichlorophenyl)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(3,4-dichlorophenyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(3,4-dichlorophenyl)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2cc(Br)c(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Br)c2)C(=O)N1c1ccc(Cl)c(Cl)c1.

What is the InChIKey of (5E)-5-[[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(3,4-dichlorophenyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is WDVYVIZWDOKXJH-FBCYGCLPSA-N. The full InChI is InChI=1S/C23H9Br2Cl2F3N2O5S/c24-13-5-10(7-19-21(33)31(22(34)38-19)12-2-3-15(26)16(27)9-12)6-14(25)20(13)37-18-4-1-11(23(28,29)30)8-17(18)32(35)36/h1-9H/b19-7+.

What are the key properties of (5E)-5-[[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(3,4-dichlorophenyl)-1,3-thiazolidine-2,4-dione?

(5E)-5-[[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(3,4-dichlorophenyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 713.11 g/mol, XLogP of 9.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(3,4-dichlorophenyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 50870763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).