5-[[4-[3-(3,5-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

C24H27NO4S2 — CID 3997437

About 5-[[4-[3-(3,5-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[4-[3-(3,5-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3997437) has the molecular formula C24H27NO4S2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 5-[[4-[3-(3,5-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[4-[3-(3,5-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3997437
• Molecular Formula: C24H27NO4S2
• Molecular Weight: 457.62 g/mol
• Exact Mass: 457.14
• IUPAC Name: 5-[[4-[3-(3,5-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(C=C2SC(=S)N(C)C2=O)ccc1OCCCOc1cc(C)cc(C)c1
• InChI: InChI=1S/C24H27NO4S2/c1-5-27-21-14-18(15-22-23(26)25(4)24(30)31-22)7-8-20(21)29-10-6-9-28-19-12-16(2)11-17(3)13-19/h7-8,11-15H,5-6,9-10H2,1-4H3
• InChIKey: ACCKPGZZPPSGQE-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.62
LogP ≤ 5	5.38
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 5-[[4-[3-(3,5-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[4-[3-(3,5-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3997437) is 5-[[4-[3-(3,5-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[4-[3-(3,5-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[4-[3-(3,5-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(C=C2SC(=S)N(C)C2=O)ccc1OCCCOc1cc(C)cc(C)c1.

What is the InChIKey of 5-[[4-[3-(3,5-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is ACCKPGZZPPSGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4S2/c1-5-27-21-14-18(15-22-23(26)25(4)24(30)31-22)7-8-20(21)29-10-6-9-28-19-12-16(2)11-17(3)13-19/h7-8,11-15H,5-6,9-10H2,1-4H3.

What are the key properties of 5-[[4-[3-(3,5-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[[4-[3-(3,5-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 457.62 g/mol, XLogP of 5.38, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[3-(3,5-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3997437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).