(5E)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(4-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C23H11Br2F3N2O4S2 — CID 126347396

About (5E)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(4-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(4-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126347396) has the molecular formula C23H11Br2F3N2O4S2 and a molecular weight of 660.29 g/mol. Its IUPAC name is (5E)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(4-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(4-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126347396
• Molecular Formula: C23H11Br2F3N2O4S2
• Molecular Weight: 660.29 g/mol
• Exact Mass: 657.85
• IUPAC Name: (5E)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(4-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2cc(Br)ccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])SC(=S)N1c1ccc(Br)cc1
• InChI: InChI=1S/C23H11Br2F3N2O4S2/c24-14-2-5-16(6-3-14)29-21(31)20(36-22(29)35)10-12-9-15(25)4-8-18(12)34-19-7-1-13(23(26,27)28)11-17(19)30(32)33/h1-11H/b20-10+
• InChIKey: BFDTYWPMAQQAJG-KEBDBYFISA-N
• XLogP: 8.34
• TPSA: 72.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.29
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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': 'Thiocarbonyl_group', '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-(4-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(4-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126347396) is (5E)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(4-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(4-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(4-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2cc(Br)ccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])SC(=S)N1c1ccc(Br)cc1.

What is the InChIKey of (5E)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(4-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is BFDTYWPMAQQAJG-KEBDBYFISA-N. The full InChI is InChI=1S/C23H11Br2F3N2O4S2/c24-14-2-5-16(6-3-14)29-21(31)20(36-22(29)35)10-12-9-15(25)4-8-18(12)34-19-7-1-13(23(26,27)28)11-17(19)30(32)33/h1-11H/b20-10+.

What are the key properties of (5E)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(4-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(4-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 660.29 g/mol, XLogP of 8.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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-(4-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126347396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).