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

C31H30N2O5S — CID 126279035

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

N-(3,5-dimethylphenyl)-2-[(5Z)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126279035) has the molecular formula C31H30N2O5S and a molecular weight of 542.66 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[(5Z)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3,5-dimethylphenyl)-2-[(5Z)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126279035
• Molecular Formula: C31H30N2O5S
• Molecular Weight: 542.66 g/mol
• Exact Mass: 542.19
• IUPAC Name: N-(3,5-dimethylphenyl)-2-[(5Z)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)cc(OC)c1OCc1ccccc1
• InChI: InChI=1S/C31H30N2O5S/c1-5-9-24-15-23(16-26(37-4)29(24)38-19-22-10-7-6-8-11-22)17-27-30(35)33(31(36)39-27)18-28(34)32-25-13-20(2)12-21(3)14-25/h5-8,10-17H,1,9,18-19H2,2-4H3,(H,32,34)/b27-17-
• InChIKey: HTLZXFKRLQJBQL-PKAZHMFMSA-N
• XLogP: 6.29
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.66
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of N-(3,5-dimethylphenyl)-2-[(5Z)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126279035) is N-(3,5-dimethylphenyl)-2-[(5Z)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(3,5-dimethylphenyl)-2-[(5Z)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)cc(OC)c1OCc1ccccc1.

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

The InChIKey is HTLZXFKRLQJBQL-PKAZHMFMSA-N. The full InChI is InChI=1S/C31H30N2O5S/c1-5-9-24-15-23(16-26(37-4)29(24)38-19-22-10-7-6-8-11-22)17-27-30(35)33(31(36)39-27)18-28(34)32-25-13-20(2)12-21(3)14-25/h5-8,10-17H,1,9,18-19H2,2-4H3,(H,32,34)/b27-17-.

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

N-(3,5-dimethylphenyl)-2-[(5Z)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 542.66 g/mol, XLogP of 6.29, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dimethylphenyl)-2-[(5Z)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126279035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).