2-[(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide

C30H32N2O4S2 — CID 126282715

About 2-[(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide

2-[(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 126282715) has the molecular formula C30H32N2O4S2 and a molecular weight of 548.73 g/mol. Its IUPAC name is 2-[(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
• PubChem CID: 126282715
• Molecular Formula: C30H32N2O4S2
• Molecular Weight: 548.73 g/mol
• Exact Mass: 548.18
• IUPAC Name: 2-[(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
• SMILES: COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/SC(=O)N(CC(=O)Nc2cccc(SC)c2)C1=O
• InChI: InChI=1S/C30H32N2O4S2/c1-36-25-7-6-22(30-14-18-8-19(15-30)10-20(9-18)16-30)11-21(25)12-26-28(34)32(29(35)38-26)17-27(33)31-23-4-3-5-24(13-23)37-2/h3-7,11-13,18-20H,8-10,14-17H2,1-2H3,(H,31,33)/b26-12+
• InChIKey: SRLJFJMQSSNDGT-RPPGKUMJSA-N
• XLogP: 6.56
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.73
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide (CID 126282715) is 2-[(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide.

What is the SMILES notation for 2-[(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide?

The canonical SMILES for 2-[(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide is COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/SC(=O)N(CC(=O)Nc2cccc(SC)c2)C1=O.

What is the InChIKey of 2-[(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide?

The InChIKey is SRLJFJMQSSNDGT-RPPGKUMJSA-N. The full InChI is InChI=1S/C30H32N2O4S2/c1-36-25-7-6-22(30-14-18-8-19(15-30)10-20(9-18)16-30)11-21(25)12-26-28(34)32(29(35)38-26)17-27(33)31-23-4-3-5-24(13-23)37-2/h3-7,11-13,18-20H,8-10,14-17H2,1-2H3,(H,31,33)/b26-12+.

What are the key properties of 2-[(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide?

2-[(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 548.73 g/mol, XLogP of 6.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 126282715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).