6-[5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

C25H26ClNO5S2 — CID 3777851

About 6-[5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

6-[5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 3777851) has the molecular formula C25H26ClNO5S2 and a molecular weight of 520.07 g/mol. Its IUPAC name is 6-[5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• PubChem CID: 3777851
• Molecular Formula: C25H26ClNO5S2
• Molecular Weight: 520.07 g/mol
• Exact Mass: 519.09
• IUPAC Name: 6-[5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• SMILES: CCOc1cc(C=C2SC(=S)N(CCCCCC(=O)O)C2=O)ccc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C25H26ClNO5S2/c1-2-31-21-14-18(9-12-20(21)32-16-17-7-10-19(26)11-8-17)15-22-24(30)27(25(33)34-22)13-5-3-4-6-23(28)29/h7-12,14-15H,2-6,13,16H2,1H3,(H,28,29)
• InChIKey: SLXXNOHIBQQBDZ-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.07
LogP ≤ 5	6.16
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 6-[5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The IUPAC name of 6-[5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (CID 3777851) is 6-[5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

What is the SMILES notation for 6-[5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The canonical SMILES for 6-[5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is CCOc1cc(C=C2SC(=S)N(CCCCCC(=O)O)C2=O)ccc1OCc1ccc(Cl)cc1.

What is the InChIKey of 6-[5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The InChIKey is SLXXNOHIBQQBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO5S2/c1-2-31-21-14-18(9-12-20(21)32-16-17-7-10-19(26)11-8-17)15-22-24(30)27(25(33)34-22)13-5-3-4-6-23(28)29/h7-12,14-15H,2-6,13,16H2,1H3,(H,28,29).

What are the key properties of 6-[5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

6-[5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 520.07 g/mol, XLogP of 6.16, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 3777851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).