6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)hexanamide

C26H30N2O3S2 — CID 6203473

About 6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)hexanamide

6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)hexanamide (PubChem CID 6203473) has the molecular formula C26H30N2O3S2 and a molecular weight of 482.67 g/mol. Its IUPAC name is 6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)hexanamide.

Molecular Properties

• Compound Name: 6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)hexanamide
• PubChem CID: 6203473
• Molecular Formula: C26H30N2O3S2
• Molecular Weight: 482.67 g/mol
• Exact Mass: 482.17
• IUPAC Name: 6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)hexanamide
• SMILES: COc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)Nc3c(C)cc(C)cc3C)C2=O)cc1
• InChI: InChI=1S/C26H30N2O3S2/c1-17-14-18(2)24(19(3)15-17)27-23(29)8-6-5-7-13-28-25(30)22(33-26(28)32)16-20-9-11-21(31-4)12-10-20/h9-12,14-16H,5-8,13H2,1-4H3,(H,27,29)/b22-16-
• InChIKey: WXVRHSNDPNKTCQ-JWGURIENSA-N
• XLogP: 6.02
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.67
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
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 6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)hexanamide?

The IUPAC name of 6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)hexanamide (CID 6203473) is 6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)hexanamide.

What is the SMILES notation for 6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)hexanamide?

The canonical SMILES for 6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)hexanamide is COc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)Nc3c(C)cc(C)cc3C)C2=O)cc1.

What is the InChIKey of 6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)hexanamide?

The InChIKey is WXVRHSNDPNKTCQ-JWGURIENSA-N. The full InChI is InChI=1S/C26H30N2O3S2/c1-17-14-18(2)24(19(3)15-17)27-23(29)8-6-5-7-13-28-25(30)22(33-26(28)32)16-20-9-11-21(31-4)12-10-20/h9-12,14-16H,5-8,13H2,1-4H3,(H,27,29)/b22-16-.

What are the key properties of 6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)hexanamide?

6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)hexanamide has a molecular weight of 482.67 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)hexanamide is sourced from PubChem (CID 6203473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).