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

C29H21BrFNO3S2 — CID 126351234

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

(5E)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126351234) has the molecular formula C29H21BrFNO3S2 and a molecular weight of 594.53 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126351234
• Molecular Formula: C29H21BrFNO3S2
• Molecular Weight: 594.53 g/mol
• Exact Mass: 593.01
• IUPAC Name: (5E)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2/SC(=S)N(c3cccc4ccccc34)C2=O)cc(Br)c1OCc1ccc(F)cc1
• InChI: InChI=1S/C29H21BrFNO3S2/c1-2-34-25-15-19(14-23(30)27(25)35-17-18-10-12-21(31)13-11-18)16-26-28(33)32(29(36)37-26)24-9-5-7-20-6-3-4-8-22(20)24/h3-16H,2,17H2,1H3/b26-16+
• InChIKey: KXZPEXQBCUZTOH-WGOQTCKBSA-N
• XLogP: 8.12
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.53
LogP ≤ 5	8.12
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 (5E)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126351234) is (5E)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(/C=C2/SC(=S)N(c3cccc4ccccc34)C2=O)cc(Br)c1OCc1ccc(F)cc1.

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

The InChIKey is KXZPEXQBCUZTOH-WGOQTCKBSA-N. The full InChI is InChI=1S/C29H21BrFNO3S2/c1-2-34-25-15-19(14-23(30)27(25)35-17-18-10-12-21(31)13-11-18)16-26-28(33)32(29(36)37-26)24-9-5-7-20-6-3-4-8-22(20)24/h3-16H,2,17H2,1H3/b26-16+.

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

(5E)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 594.53 g/mol, XLogP of 8.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126351234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).