2-[(5Z)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide

C23H22N2O5S2 — CID 126217344

About 2-[(5Z)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide

2-[(5Z)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 126217344) has the molecular formula C23H22N2O5S2 and a molecular weight of 470.57 g/mol. Its IUPAC name is 2-[(5Z)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
• PubChem CID: 126217344
• Molecular Formula: C23H22N2O5S2
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.10
• IUPAC Name: 2-[(5Z)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
• SMILES: C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)cc(OC)c1O
• InChI: InChI=1S/C23H22N2O5S2/c1-4-6-15-9-14(10-18(30-2)21(15)27)11-19-22(28)25(23(29)32-19)13-20(26)24-16-7-5-8-17(12-16)31-3/h4-5,7-12,27H,1,6,13H2,2-3H3,(H,24,26)/b19-11-
• InChIKey: IBPFSTXIBMDASN-ODLFYWEKSA-N
• XLogP: 4.53
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide (CID 126217344) is 2-[(5Z)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide.

What is the SMILES notation for 2-[(5Z)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide?

The canonical SMILES for 2-[(5Z)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide is C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)cc(OC)c1O.

What is the InChIKey of 2-[(5Z)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide?

The InChIKey is IBPFSTXIBMDASN-ODLFYWEKSA-N. The full InChI is InChI=1S/C23H22N2O5S2/c1-4-6-15-9-14(10-18(30-2)21(15)27)11-19-22(28)25(23(29)32-19)13-20(26)24-16-7-5-8-17(12-16)31-3/h4-5,7-12,27H,1,6,13H2,2-3H3,(H,24,26)/b19-11-.

What are the key properties of 2-[(5Z)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide?

2-[(5Z)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 470.57 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 126217344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).