N-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide

C21H20N2O4S2 — CID 6136291

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

N-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide (PubChem CID 6136291) has the molecular formula C21H20N2O4S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is N-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide
• PubChem CID: 6136291
• Molecular Formula: C21H20N2O4S2
• Molecular Weight: 428.54 g/mol
• Exact Mass: 428.09
• IUPAC Name: N-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide
• SMILES: CCOc1ccc(/C=C2\SC(=S)N(NC(=O)Cc3ccccc3)C2=O)cc1OC
• InChI: InChI=1S/C21H20N2O4S2/c1-3-27-16-10-9-15(11-17(16)26-2)12-18-20(25)23(21(28)29-18)22-19(24)13-14-7-5-4-6-8-14/h4-12H,3,13H2,1-2H3,(H,22,24)/b18-12-
• InChIKey: QJZBZSRLZOATQC-PDGQHHTCSA-N
• XLogP: 3.57
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.54
LogP ≤ 5	3.57
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide?

The IUPAC name of N-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide (CID 6136291) is N-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide.

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

The canonical SMILES for N-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide is CCOc1ccc(/C=C2\SC(=S)N(NC(=O)Cc3ccccc3)C2=O)cc1OC.

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

The InChIKey is QJZBZSRLZOATQC-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H20N2O4S2/c1-3-27-16-10-9-15(11-17(16)26-2)12-18-20(25)23(21(28)29-18)22-19(24)13-14-7-5-4-6-8-14/h4-12H,3,13H2,1-2H3,(H,22,24)/b18-12-.

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

N-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide has a molecular weight of 428.54 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide is sourced from PubChem (CID 6136291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).