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

C24H16ClFINO3S2 — CID 50871565

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

(5E)-3-(4-chlorophenyl)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50871565) has the molecular formula C24H16ClFINO3S2 and a molecular weight of 611.89 g/mol. Its IUPAC name is (5E)-3-(4-chlorophenyl)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(4-chlorophenyl)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 50871565
• Molecular Formula: C24H16ClFINO3S2
• Molecular Weight: 611.89 g/mol
• Exact Mass: 610.93
• IUPAC Name: (5E)-3-(4-chlorophenyl)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2/SC(=S)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OCc1ccccc1F
• InChI: InChI=1S/C24H16ClFINO3S2/c1-30-20-11-14(10-19(27)22(20)31-13-15-4-2-3-5-18(15)26)12-21-23(29)28(24(32)33-21)17-8-6-16(25)7-9-17/h2-12H,13H2,1H3/b21-12+
• InChIKey: ZDBLOCMHNVCTRK-CIAFOILYSA-N
• XLogP: 7.08
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.89
LogP ≤ 5	7.08
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-chlorophenyl)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(4-chlorophenyl)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50871565) is (5E)-3-(4-chlorophenyl)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-(4-chlorophenyl)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2/SC(=S)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OCc1ccccc1F.

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

The InChIKey is ZDBLOCMHNVCTRK-CIAFOILYSA-N. The full InChI is InChI=1S/C24H16ClFINO3S2/c1-30-20-11-14(10-19(27)22(20)31-13-15-4-2-3-5-18(15)26)12-21-23(29)28(24(32)33-21)17-8-6-16(25)7-9-17/h2-12H,13H2,1H3/b21-12+.

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

(5E)-3-(4-chlorophenyl)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 611.89 g/mol, XLogP of 7.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(4-chlorophenyl)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50871565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).