N-(3,4-dimethylphenyl)-2-[(5Z)-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C28H23N3O3S — CID 21374641

About N-(3,4-dimethylphenyl)-2-[(5Z)-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(3,4-dimethylphenyl)-2-[(5Z)-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 21374641) has the molecular formula C28H23N3O3S and a molecular weight of 481.58 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[(5Z)-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3,4-dimethylphenyl)-2-[(5Z)-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 21374641
• Molecular Formula: C28H23N3O3S
• Molecular Weight: 481.58 g/mol
• Exact Mass: 481.15
• IUPAC Name: N-(3,4-dimethylphenyl)-2-[(5Z)-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3-c3ccc4ccccc4c3)C2=O)cc1C
• InChI: InChI=1S/C28H23N3O3S/c1-18-9-11-22(14-19(18)2)29-26(32)17-31-27(33)25(35-28(31)34)16-23-8-5-13-30(23)24-12-10-20-6-3-4-7-21(20)15-24/h3-16H,17H2,1-2H3,(H,29,32)/b25-16-
• InChIKey: WFRJDPLCFNKGHG-XYGWBWBKSA-N
• XLogP: 5.92
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.58
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 N-(3,4-dimethylphenyl)-2-[(5Z)-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(3,4-dimethylphenyl)-2-[(5Z)-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 21374641) is N-(3,4-dimethylphenyl)-2-[(5Z)-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(3,4-dimethylphenyl)-2-[(5Z)-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3-c3ccc4ccccc4c3)C2=O)cc1C.

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

The InChIKey is WFRJDPLCFNKGHG-XYGWBWBKSA-N. The full InChI is InChI=1S/C28H23N3O3S/c1-18-9-11-22(14-19(18)2)29-26(32)17-31-27(33)25(35-28(31)34)16-23-8-5-13-30(23)24-12-10-20-6-3-4-7-21(20)15-24/h3-16H,17H2,1-2H3,(H,29,32)/b25-16-.

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

N-(3,4-dimethylphenyl)-2-[(5Z)-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 481.58 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethylphenyl)-2-[(5Z)-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 21374641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).