N-(2,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide

C31H26N2O4S — CID 126190389

About N-(2,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide

N-(2,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126190389) has the molecular formula C31H26N2O4S and a molecular weight of 522.63 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126190389
• Molecular Formula: C31H26N2O4S
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.16
• IUPAC Name: N-(2,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide
• SMILES: Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3c(OCc4ccccc4)ccc4ccccc34)C2=O)c(C)c1
• InChI: InChI=1S/C31H26N2O4S/c1-20-12-14-26(21(2)16-20)32-29(34)18-33-30(35)28(38-31(33)36)17-25-24-11-7-6-10-23(24)13-15-27(25)37-19-22-8-4-3-5-9-22/h3-17H,18-19H2,1-2H3,(H,32,34)/b28-17+
• InChIKey: WZNALEJWKIMBCQ-OGLMXYFKSA-N
• XLogP: 6.71
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', '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-(2,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(2,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide (CID 126190389) is N-(2,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(2,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide is Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3c(OCc4ccccc4)ccc4ccccc34)C2=O)c(C)c1.

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

The InChIKey is WZNALEJWKIMBCQ-OGLMXYFKSA-N. The full InChI is InChI=1S/C31H26N2O4S/c1-20-12-14-26(21(2)16-20)32-29(34)18-33-30(35)28(38-31(33)36)17-25-24-11-7-6-10-23(24)13-15-27(25)37-19-22-8-4-3-5-9-22/h3-17H,18-19H2,1-2H3,(H,32,34)/b28-17+.

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

N-(2,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 522.63 g/mol, XLogP of 6.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126190389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).