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

C30H31NO4S2 — CID 50873110

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

(5E)-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50873110) has the molecular formula C30H31NO4S2 and a molecular weight of 533.72 g/mol. Its IUPAC name is (5E)-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 50873110
• Molecular Formula: C30H31NO4S2
• Molecular Weight: 533.72 g/mol
• Exact Mass: 533.17
• IUPAC Name: (5E)-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)ccc1OCCOc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C30H31NO4S2/c1-5-33-26-19-21(20-27-28(32)31(29(36)37-27)23-9-7-6-8-10-23)11-16-25(26)35-18-17-34-24-14-12-22(13-15-24)30(2,3)4/h6-16,19-20H,5,17-18H2,1-4H3/b27-20+
• InChIKey: HNOHUIJISGISPZ-NHFJDJAPSA-N
• XLogP: 7.25
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.72
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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]-3-ethoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50873110) is (5E)-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)ccc1OCCOc1ccc(C(C)(C)C)cc1.

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

The InChIKey is HNOHUIJISGISPZ-NHFJDJAPSA-N. The full InChI is InChI=1S/C30H31NO4S2/c1-5-33-26-19-21(20-27-28(32)31(29(36)37-27)23-9-7-6-8-10-23)11-16-25(26)35-18-17-34-24-14-12-22(13-15-24)30(2,3)4/h6-16,19-20H,5,17-18H2,1-4H3/b27-20+.

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

(5E)-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 533.72 g/mol, XLogP of 7.25, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50873110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).