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

C20H14BrF3N2O6S — CID 126211705

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

(5E)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126211705) has the molecular formula C20H14BrF3N2O6S and a molecular weight of 547.31 g/mol. Its IUPAC name is (5E)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126211705
• Molecular Formula: C20H14BrF3N2O6S
• Molecular Weight: 547.31 g/mol
• Exact Mass: 545.97
• IUPAC Name: (5E)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
• SMILES: COCCN1C(=O)S/C(=C/c2cc(Br)ccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C1=O
• InChI: InChI=1S/C20H14BrF3N2O6S/c1-31-7-6-25-18(27)17(33-19(25)28)9-11-8-13(21)3-5-15(11)32-16-4-2-12(20(22,23)24)10-14(16)26(29)30/h2-5,8-10H,6-7H2,1H3/b17-9+
• InChIKey: NVGBMFMOIOULAI-RQZCQDPDSA-N
• XLogP: 5.85
• TPSA: 98.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.31
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 (5E)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione (CID 126211705) is (5E)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione is COCCN1C(=O)S/C(=C/c2cc(Br)ccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C1=O.

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

The InChIKey is NVGBMFMOIOULAI-RQZCQDPDSA-N. The full InChI is InChI=1S/C20H14BrF3N2O6S/c1-31-7-6-25-18(27)17(33-19(25)28)9-11-8-13(21)3-5-15(11)32-16-4-2-12(20(22,23)24)10-14(16)26(29)30/h2-5,8-10H,6-7H2,1H3/b17-9+.

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

(5E)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 547.31 g/mol, XLogP of 5.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126211705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).