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

C28H19Br2NO3S2 — CID 18772626

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

(5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18772626) has the molecular formula C28H19Br2NO3S2 and a molecular weight of 641.41 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 18772626
• Molecular Formula: C28H19Br2NO3S2
• Molecular Weight: 641.41 g/mol
• Exact Mass: 638.92
• IUPAC Name: (5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2/SC(=S)N(c3cccc(Br)c3)C2=O)cc(Br)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C28H19Br2NO3S2/c1-33-24-13-17(14-25-27(32)31(28(35)36-25)21-10-5-9-20(29)15-21)12-23(30)26(24)34-16-19-8-4-7-18-6-2-3-11-22(18)19/h2-15H,16H2,1H3/b25-14+
• InChIKey: ZMTVLNPLPBSCCG-AFUMVMLFSA-N
• XLogP: 8.36
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.41
LogP ≤ 5	8.36
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-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18772626) is (5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2/SC(=S)N(c3cccc(Br)c3)C2=O)cc(Br)c1OCc1cccc2ccccc12.

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

The InChIKey is ZMTVLNPLPBSCCG-AFUMVMLFSA-N. The full InChI is InChI=1S/C28H19Br2NO3S2/c1-33-24-13-17(14-25-27(32)31(28(35)36-25)21-10-5-9-20(29)15-21)12-23(30)26(24)34-16-19-8-4-7-18-6-2-3-11-22(18)19/h2-15H,16H2,1H3/b25-14+.

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

(5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 641.41 g/mol, XLogP of 8.36, 6 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-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18772626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).