(5E)-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C28H26ClNO3S2 — CID 50873251

About (5E)-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50873251) has the molecular formula C28H26ClNO3S2 and a molecular weight of 524.11 g/mol. Its IUPAC name is (5E)-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 50873251
• Molecular Formula: C28H26ClNO3S2
• Molecular Weight: 524.11 g/mol
• Exact Mass: 523.10
• IUPAC Name: (5E)-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC(C)(C)c1ccc(OCCOc2ccc(/C=C3/SC(=S)N(c4cccc(Cl)c4)C3=O)cc2)cc1
• InChI: InChI=1S/C28H26ClNO3S2/c1-28(2,3)20-9-13-24(14-10-20)33-16-15-32-23-11-7-19(8-12-23)17-25-26(31)30(27(34)35-25)22-6-4-5-21(29)18-22/h4-14,17-18H,15-16H2,1-3H3/b25-17+
• InChIKey: XEQWBVFXWPVQAW-KOEQRZSOSA-N
• XLogP: 7.50
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.11
LogP ≤ 5	7.50
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': 'Aliphatic_long_chain', '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-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50873251) is (5E)-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CC(C)(C)c1ccc(OCCOc2ccc(/C=C3/SC(=S)N(c4cccc(Cl)c4)C3=O)cc2)cc1.

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

The InChIKey is XEQWBVFXWPVQAW-KOEQRZSOSA-N. The full InChI is InChI=1S/C28H26ClNO3S2/c1-28(2,3)20-9-13-24(14-10-20)33-16-15-32-23-11-7-19(8-12-23)17-25-26(31)30(27(34)35-25)22-6-4-5-21(29)18-22/h4-14,17-18H,15-16H2,1-3H3/b25-17+.

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

(5E)-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 524.11 g/mol, XLogP of 7.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50873251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).