(5E)-3-(3-bromophenyl)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C25H19BrN2O5S2 — CID 126202956

About (5E)-3-(3-bromophenyl)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(3-bromophenyl)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126202956) has the molecular formula C25H19BrN2O5S2 and a molecular weight of 571.47 g/mol. Its IUPAC name is (5E)-3-(3-bromophenyl)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(3-bromophenyl)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126202956
• Molecular Formula: C25H19BrN2O5S2
• Molecular Weight: 571.47 g/mol
• Exact Mass: 569.99
• IUPAC Name: (5E)-3-(3-bromophenyl)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2/SC(=S)N(c3cccc(Br)c3)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C25H19BrN2O5S2/c1-2-32-22-12-17(8-11-21(22)33-15-16-6-9-19(10-7-16)28(30)31)13-23-24(29)27(25(34)35-23)20-5-3-4-18(26)14-20/h3-14H,2,15H2,1H3/b23-13+
• InChIKey: WRCYIHBUDSWMLC-YDZHTSKRSA-N
• XLogP: 6.74
• TPSA: 81.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.47
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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)-3-(3-bromophenyl)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(3-bromophenyl)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126202956) is (5E)-3-(3-bromophenyl)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-(3-bromophenyl)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(/C=C2/SC(=S)N(c3cccc(Br)c3)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is WRCYIHBUDSWMLC-YDZHTSKRSA-N. The full InChI is InChI=1S/C25H19BrN2O5S2/c1-2-32-22-12-17(8-11-21(22)33-15-16-6-9-19(10-7-16)28(30)31)13-23-24(29)27(25(34)35-23)20-5-3-4-18(26)14-20/h3-14H,2,15H2,1H3/b23-13+.

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

(5E)-3-(3-bromophenyl)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 571.47 g/mol, XLogP of 6.74, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(3-bromophenyl)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126202956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).