(5E)-3-(3-bromophenyl)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C24H17BrINO3S2 — CID 126204954

About (5E)-3-(3-bromophenyl)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(3-bromophenyl)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126204954) has the molecular formula C24H17BrINO3S2 and a molecular weight of 638.35 g/mol. Its IUPAC name is (5E)-3-(3-bromophenyl)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(3-bromophenyl)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126204954
• Molecular Formula: C24H17BrINO3S2
• Molecular Weight: 638.35 g/mol
• Exact Mass: 636.89
• IUPAC Name: (5E)-3-(3-bromophenyl)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2/SC(=S)N(c3cccc(Br)c3)C2=O)cc(I)c1OCc1ccccc1
• InChI: InChI=1S/C24H17BrINO3S2/c1-29-20-11-16(10-19(26)22(20)30-14-15-6-3-2-4-7-15)12-21-23(28)27(24(31)32-21)18-9-5-8-17(25)13-18/h2-13H,14H2,1H3/b21-12+
• InChIKey: KIEGHOJFZWJXIS-CIAFOILYSA-N
• XLogP: 7.05
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.35
LogP ≤ 5	7.05
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-(3-bromophenyl)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(3-bromophenyl)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126204954) is (5E)-3-(3-bromophenyl)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-(3-bromophenyl)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2/SC(=S)N(c3cccc(Br)c3)C2=O)cc(I)c1OCc1ccccc1.

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

The InChIKey is KIEGHOJFZWJXIS-CIAFOILYSA-N. The full InChI is InChI=1S/C24H17BrINO3S2/c1-29-20-11-16(10-19(26)22(20)30-14-15-6-3-2-4-7-15)12-21-23(28)27(24(31)32-21)18-9-5-8-17(25)13-18/h2-13H,14H2,1H3/b21-12+.

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

(5E)-3-(3-bromophenyl)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 638.35 g/mol, XLogP of 7.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(3-bromophenyl)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126204954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).