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

C29H29NO4S2 — CID 3372570

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

3-benzyl-5-[[4-[3-(2,3-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3372570) has the molecular formula C29H29NO4S2 and a molecular weight of 519.69 g/mol. Its IUPAC name is 3-benzyl-5-[[4-[3-(2,3-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-benzyl-5-[[4-[3-(2,3-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3372570
• Molecular Formula: C29H29NO4S2
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.15
• IUPAC Name: 3-benzyl-5-[[4-[3-(2,3-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cc(C=C2SC(=S)N(Cc3ccccc3)C2=O)ccc1OCCCOc1cccc(C)c1C
• InChI: InChI=1S/C29H29NO4S2/c1-20-9-7-12-24(21(20)2)33-15-8-16-34-25-14-13-23(17-26(25)32-3)18-27-28(31)30(29(35)36-27)19-22-10-5-4-6-11-22/h4-7,9-14,17-18H,8,15-16,19H2,1-3H3
• InChIKey: AQSIPPGMVSEMNM-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	6.56
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 3-benzyl-5-[[4-[3-(2,3-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-benzyl-5-[[4-[3-(2,3-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3372570) is 3-benzyl-5-[[4-[3-(2,3-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-benzyl-5-[[4-[3-(2,3-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(C=C2SC(=S)N(Cc3ccccc3)C2=O)ccc1OCCCOc1cccc(C)c1C.

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

The InChIKey is AQSIPPGMVSEMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO4S2/c1-20-9-7-12-24(21(20)2)33-15-8-16-34-25-14-13-23(17-26(25)32-3)18-27-28(31)30(29(35)36-27)19-22-10-5-4-6-11-22/h4-7,9-14,17-18H,8,15-16,19H2,1-3H3.

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

3-benzyl-5-[[4-[3-(2,3-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 519.69 g/mol, XLogP of 6.56, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-5-[[4-[3-(2,3-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3372570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).