(5Z)-3-(4-bromo-3-chlorophenyl)-5-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C25H17Br2ClFNO3S2 — CID 126345591

About (5Z)-3-(4-bromo-3-chlorophenyl)-5-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(4-bromo-3-chlorophenyl)-5-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126345591) has the molecular formula C25H17Br2ClFNO3S2 and a molecular weight of 657.81 g/mol. Its IUPAC name is (5Z)-3-(4-bromo-3-chlorophenyl)-5-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(4-bromo-3-chlorophenyl)-5-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126345591
• Molecular Formula: C25H17Br2ClFNO3S2
• Molecular Weight: 657.81 g/mol
• Exact Mass: 654.87
• IUPAC Name: (5Z)-3-(4-bromo-3-chlorophenyl)-5-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2\SC(=S)N(c3ccc(Br)c(Cl)c3)C2=O)cc(Br)c1OCc1ccccc1F
• InChI: InChI=1S/C25H17Br2ClFNO3S2/c1-2-32-21-10-14(9-18(27)23(21)33-13-15-5-3-4-6-20(15)29)11-22-24(31)30(25(34)35-22)16-7-8-17(26)19(28)12-16/h3-12H,2,13H2,1H3/b22-11-
• InChIKey: IJQKQUYUABLZPG-JJFYIABZSA-N
• XLogP: 8.39
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.81
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(4-bromo-3-chlorophenyl)-5-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(4-bromo-3-chlorophenyl)-5-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126345591) is (5Z)-3-(4-bromo-3-chlorophenyl)-5-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-(4-bromo-3-chlorophenyl)-5-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-(4-bromo-3-chlorophenyl)-5-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\SC(=S)N(c3ccc(Br)c(Cl)c3)C2=O)cc(Br)c1OCc1ccccc1F.

What is the InChIKey of (5Z)-3-(4-bromo-3-chlorophenyl)-5-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is IJQKQUYUABLZPG-JJFYIABZSA-N. The full InChI is InChI=1S/C25H17Br2ClFNO3S2/c1-2-32-21-10-14(9-18(27)23(21)33-13-15-5-3-4-6-20(15)29)11-22-24(31)30(25(34)35-22)16-7-8-17(26)19(28)12-16/h3-12H,2,13H2,1H3/b22-11-.

What are the key properties of (5Z)-3-(4-bromo-3-chlorophenyl)-5-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-(4-bromo-3-chlorophenyl)-5-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 657.81 g/mol, XLogP of 8.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(4-bromo-3-chlorophenyl)-5-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126345591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).