5-[[2-[2-(2-butan-2-ylphenoxy)ethoxy]phenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C29H29NO3S2 — CID 3939356

About 5-[[2-[2-(2-butan-2-ylphenoxy)ethoxy]phenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[2-[2-(2-butan-2-ylphenoxy)ethoxy]phenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3939356) has the molecular formula C29H29NO3S2 and a molecular weight of 503.69 g/mol. Its IUPAC name is 5-[[2-[2-(2-butan-2-ylphenoxy)ethoxy]phenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[2-[2-(2-butan-2-ylphenoxy)ethoxy]phenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3939356
• Molecular Formula: C29H29NO3S2
• Molecular Weight: 503.69 g/mol
• Exact Mass: 503.16
• IUPAC Name: 5-[[2-[2-(2-butan-2-ylphenoxy)ethoxy]phenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCC(C)c1ccccc1OCCOc1ccccc1C=C1SC(=S)N(c2ccc(C)cc2)C1=O
• InChI: InChI=1S/C29H29NO3S2/c1-4-21(3)24-10-6-8-12-26(24)33-18-17-32-25-11-7-5-9-22(25)19-27-28(31)30(29(34)35-27)23-15-13-20(2)14-16-23/h5-16,19,21H,4,17-18H2,1-3H3
• InChIKey: RNWQVVYJQWHHAI-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.69
LogP ≤ 5	7.37
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 5-[[2-[2-(2-butan-2-ylphenoxy)ethoxy]phenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[2-[2-(2-butan-2-ylphenoxy)ethoxy]phenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3939356) is 5-[[2-[2-(2-butan-2-ylphenoxy)ethoxy]phenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[2-[2-(2-butan-2-ylphenoxy)ethoxy]phenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCC(C)c1ccccc1OCCOc1ccccc1C=C1SC(=S)N(c2ccc(C)cc2)C1=O.

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

The InChIKey is RNWQVVYJQWHHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO3S2/c1-4-21(3)24-10-6-8-12-26(24)33-18-17-32-25-11-7-5-9-22(25)19-27-28(31)30(29(34)35-27)23-15-13-20(2)14-16-23/h5-16,19,21H,4,17-18H2,1-3H3.

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

5-[[2-[2-(2-butan-2-ylphenoxy)ethoxy]phenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 503.69 g/mol, XLogP of 7.37, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[2-(2-butan-2-ylphenoxy)ethoxy]phenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3939356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).