(5Z)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione

C23H11BrClF3N2O5S — CID 126278750

About (5Z)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione

(5Z)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126278750) has the molecular formula C23H11BrClF3N2O5S and a molecular weight of 599.77 g/mol. Its IUPAC name is (5Z)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126278750
• Molecular Formula: C23H11BrClF3N2O5S
• Molecular Weight: 599.77 g/mol
• Exact Mass: 597.92
• IUPAC Name: (5Z)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C\c2cc(Br)ccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C(=O)N1c1ccc(Cl)cc1
• InChI: InChI=1S/C23H11BrClF3N2O5S/c24-14-2-8-18(35-19-7-1-13(23(26,27)28)11-17(19)30(33)34)12(9-14)10-20-21(31)29(22(32)36-20)16-5-3-15(25)4-6-16/h1-11H/b20-10-
• InChIKey: NKXABYBKAQOCLA-JMIUGGIZSA-N
• XLogP: 8.06
• TPSA: 89.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.77
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 (5Z)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione (CID 126278750) is (5Z)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2cc(Br)ccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C(=O)N1c1ccc(Cl)cc1.

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

The InChIKey is NKXABYBKAQOCLA-JMIUGGIZSA-N. The full InChI is InChI=1S/C23H11BrClF3N2O5S/c24-14-2-8-18(35-19-7-1-13(23(26,27)28)11-17(19)30(33)34)12(9-14)10-20-21(31)29(22(32)36-20)16-5-3-15(25)4-6-16/h1-11H/b20-10-.

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

(5Z)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 599.77 g/mol, XLogP of 8.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126278750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).