5-[[2-[3-(4-butan-2-ylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C24H27NO4S2 — CID 2906912

About 5-[[2-[3-(4-butan-2-ylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[2-[3-(4-butan-2-ylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2906912) has the molecular formula C24H27NO4S2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 5-[[2-[3-(4-butan-2-ylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[2-[3-(4-butan-2-ylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2906912
• Molecular Formula: C24H27NO4S2
• Molecular Weight: 457.62 g/mol
• Exact Mass: 457.14
• IUPAC Name: 5-[[2-[3-(4-butan-2-ylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCC(C)c1ccc(OCCCOc2c(C=C3SC(=S)NC3=O)cccc2OC)cc1
• InChI: InChI=1S/C24H27NO4S2/c1-4-16(2)17-9-11-19(12-10-17)28-13-6-14-29-22-18(7-5-8-20(22)27-3)15-21-23(26)25-24(30)31-21/h5,7-12,15-16H,4,6,13-14H2,1-3H3,(H,25,26,30)
• InChIKey: WAFPWXJGEKARAS-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.62
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
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-[[2-[3-(4-butan-2-ylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[2-[3-(4-butan-2-ylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2906912) is 5-[[2-[3-(4-butan-2-ylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[2-[3-(4-butan-2-ylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[2-[3-(4-butan-2-ylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCC(C)c1ccc(OCCCOc2c(C=C3SC(=S)NC3=O)cccc2OC)cc1.

What is the InChIKey of 5-[[2-[3-(4-butan-2-ylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is WAFPWXJGEKARAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4S2/c1-4-16(2)17-9-11-19(12-10-17)28-13-6-14-29-22-18(7-5-8-20(22)27-3)15-21-23(26)25-24(30)31-21/h5,7-12,15-16H,4,6,13-14H2,1-3H3,(H,25,26,30).

What are the key properties of 5-[[2-[3-(4-butan-2-ylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[[2-[3-(4-butan-2-ylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 457.62 g/mol, XLogP of 5.55, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[3-(4-butan-2-ylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2906912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).