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

C24H27NO4S2 — CID 2226633

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

(5E)-5-[[2-[3-(2,3-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2226633) has the molecular formula C24H27NO4S2 and a molecular weight of 457.62 g/mol. Its IUPAC name is (5E)-5-[[2-[3-(2,3-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[2-[3-(2,3-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2226633
• Molecular Formula: C24H27NO4S2
• Molecular Weight: 457.62 g/mol
• Exact Mass: 457.14
• IUPAC Name: (5E)-5-[[2-[3-(2,3-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C\c2cccc(OC)c2OCCCOc2cccc(C)c2C)SC1=S
• InChI: InChI=1S/C24H27NO4S2/c1-5-25-23(26)21(31-24(25)30)15-18-10-7-12-20(27-4)22(18)29-14-8-13-28-19-11-6-9-16(2)17(19)3/h6-7,9-12,15H,5,8,13-14H2,1-4H3/b21-15+
• InChIKey: AFIBNJKTESFDGL-RCCKNPSSSA-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 (5E)-5-[[2-[3-(2,3-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[2-[3-(2,3-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2226633) is (5E)-5-[[2-[3-(2,3-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[2-[3-(2,3-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2cccc(OC)c2OCCCOc2cccc(C)c2C)SC1=S.

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

The InChIKey is AFIBNJKTESFDGL-RCCKNPSSSA-N. The full InChI is InChI=1S/C24H27NO4S2/c1-5-25-23(26)21(31-24(25)30)15-18-10-7-12-20(27-4)22(18)29-14-8-13-28-19-11-6-9-16(2)17(19)3/h6-7,9-12,15H,5,8,13-14H2,1-4H3/b21-15+.

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

(5E)-5-[[2-[3-(2,3-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-3-ethyl-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 (5E)-5-[[2-[3-(2,3-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2226633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).