(5E)-3-(3-fluorophenyl)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C24H17FINO3S2 — CID 126348380

About (5E)-3-(3-fluorophenyl)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(3-fluorophenyl)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126348380) has the molecular formula C24H17FINO3S2 and a molecular weight of 577.44 g/mol. Its IUPAC name is (5E)-3-(3-fluorophenyl)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(3-fluorophenyl)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126348380
• Molecular Formula: C24H17FINO3S2
• Molecular Weight: 577.44 g/mol
• Exact Mass: 576.97
• IUPAC Name: (5E)-3-(3-fluorophenyl)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2/SC(=S)N(c3cccc(F)c3)C2=O)ccc1OCc1ccc(I)cc1
• InChI: InChI=1S/C24H17FINO3S2/c1-29-21-11-16(7-10-20(21)30-14-15-5-8-18(26)9-6-15)12-22-23(28)27(24(31)32-22)19-4-2-3-17(25)13-19/h2-13H,14H2,1H3/b22-12+
• InChIKey: DHJZDVNEXGUDPR-WSDLNYQXSA-N
• XLogP: 6.42
• 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	577.44
LogP ≤ 5	6.42
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-fluorophenyl)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(3-fluorophenyl)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126348380) is (5E)-3-(3-fluorophenyl)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-(3-fluorophenyl)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2/SC(=S)N(c3cccc(F)c3)C2=O)ccc1OCc1ccc(I)cc1.

What is the InChIKey of (5E)-3-(3-fluorophenyl)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is DHJZDVNEXGUDPR-WSDLNYQXSA-N. The full InChI is InChI=1S/C24H17FINO3S2/c1-29-21-11-16(7-10-20(21)30-14-15-5-8-18(26)9-6-15)12-22-23(28)27(24(31)32-22)19-4-2-3-17(25)13-19/h2-13H,14H2,1H3/b22-12+.

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

(5E)-3-(3-fluorophenyl)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 577.44 g/mol, XLogP of 6.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(3-fluorophenyl)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126348380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).