(5E)-3-(4-bromo-3-chlorophenyl)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C29H20BrClINO3S2 — CID 126345419

About (5E)-3-(4-bromo-3-chlorophenyl)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(4-bromo-3-chlorophenyl)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126345419) has the molecular formula C29H20BrClINO3S2 and a molecular weight of 736.88 g/mol. Its IUPAC name is (5E)-3-(4-bromo-3-chlorophenyl)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(4-bromo-3-chlorophenyl)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126345419
• Molecular Formula: C29H20BrClINO3S2
• Molecular Weight: 736.88 g/mol
• Exact Mass: 734.88
• IUPAC Name: (5E)-3-(4-bromo-3-chlorophenyl)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2/SC(=S)N(c3ccc(Br)c(Cl)c3)C2=O)cc(I)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C29H20BrClINO3S2/c1-2-35-25-13-17(14-26-28(34)33(29(37)38-26)20-10-11-22(30)23(31)15-20)12-24(32)27(25)36-16-19-8-5-7-18-6-3-4-9-21(18)19/h3-15H,2,16H2,1H3/b26-14+
• InChIKey: GWGLRQRSZPYUFV-VULFUBBASA-N
• XLogP: 9.24
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.88
LogP ≤ 5	9.24
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': 'iodine', '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)-3-(4-bromo-3-chlorophenyl)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(4-bromo-3-chlorophenyl)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126345419) is (5E)-3-(4-bromo-3-chlorophenyl)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-(4-bromo-3-chlorophenyl)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(/C=C2/SC(=S)N(c3ccc(Br)c(Cl)c3)C2=O)cc(I)c1OCc1cccc2ccccc12.

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

The InChIKey is GWGLRQRSZPYUFV-VULFUBBASA-N. The full InChI is InChI=1S/C29H20BrClINO3S2/c1-2-35-25-13-17(14-26-28(34)33(29(37)38-26)20-10-11-22(30)23(31)15-20)12-24(32)27(25)36-16-19-8-5-7-18-6-3-4-9-21(18)19/h3-15H,2,16H2,1H3/b26-14+.

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

(5E)-3-(4-bromo-3-chlorophenyl)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 736.88 g/mol, XLogP of 9.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(4-bromo-3-chlorophenyl)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126345419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).