N-[(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylmethoxybenzamide

C26H22N2O5S2 — CID 34889593

About N-[(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylmethoxybenzamide

N-[(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylmethoxybenzamide (PubChem CID 34889593) has the molecular formula C26H22N2O5S2 and a molecular weight of 506.61 g/mol. Its IUPAC name is N-[(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylmethoxybenzamide.

Molecular Properties

• Compound Name: N-[(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylmethoxybenzamide
• PubChem CID: 34889593
• Molecular Formula: C26H22N2O5S2
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.10
• IUPAC Name: N-[(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylmethoxybenzamide
• SMILES: COc1ccc(OC)c(/C=C2/SC(=S)N(NC(=O)c3ccc(OCc4ccccc4)cc3)C2=O)c1
• InChI: InChI=1S/C26H22N2O5S2/c1-31-21-12-13-22(32-2)19(14-21)15-23-25(30)28(26(34)35-23)27-24(29)18-8-10-20(11-9-18)33-16-17-6-4-3-5-7-17/h3-15H,16H2,1-2H3,(H,27,29)/b23-15+
• InChIKey: GZSCKQRWDZZNDX-HZHRSRAPSA-N
• XLogP: 4.83
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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 N-[(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylmethoxybenzamide?

The IUPAC name of N-[(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylmethoxybenzamide (CID 34889593) is N-[(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylmethoxybenzamide.

What is the SMILES notation for N-[(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylmethoxybenzamide?

The canonical SMILES for N-[(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylmethoxybenzamide is COc1ccc(OC)c(/C=C2/SC(=S)N(NC(=O)c3ccc(OCc4ccccc4)cc3)C2=O)c1.

What is the InChIKey of N-[(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylmethoxybenzamide?

The InChIKey is GZSCKQRWDZZNDX-HZHRSRAPSA-N. The full InChI is InChI=1S/C26H22N2O5S2/c1-31-21-12-13-22(32-2)19(14-21)15-23-25(30)28(26(34)35-23)27-24(29)18-8-10-20(11-9-18)33-16-17-6-4-3-5-7-17/h3-15H,16H2,1-2H3,(H,27,29)/b23-15+.

What are the key properties of N-[(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylmethoxybenzamide?

N-[(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylmethoxybenzamide has a molecular weight of 506.61 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylmethoxybenzamide is sourced from PubChem (CID 34889593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).