2-[(5Z)-5-[(2-butoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(5-chloro-2-methylphenyl)acetamide

C27H25ClN2O4S — CID 126278423

About 2-[(5Z)-5-[(2-butoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(5-chloro-2-methylphenyl)acetamide

2-[(5Z)-5-[(2-butoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(5-chloro-2-methylphenyl)acetamide (PubChem CID 126278423) has the molecular formula C27H25ClN2O4S and a molecular weight of 509.03 g/mol. Its IUPAC name is 2-[(5Z)-5-[(2-butoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(5-chloro-2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[(2-butoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(5-chloro-2-methylphenyl)acetamide
• PubChem CID: 126278423
• Molecular Formula: C27H25ClN2O4S
• Molecular Weight: 509.03 g/mol
• Exact Mass: 508.12
• IUPAC Name: 2-[(5Z)-5-[(2-butoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(5-chloro-2-methylphenyl)acetamide
• SMILES: CCCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2cc(Cl)ccc2C)C1=O
• InChI: InChI=1S/C27H25ClN2O4S/c1-3-4-13-34-23-12-10-18-7-5-6-8-20(18)21(23)15-24-26(32)30(27(33)35-24)16-25(31)29-22-14-19(28)11-9-17(22)2/h5-12,14-15H,3-4,13,16H2,1-2H3,(H,29,31)/b24-15-
• InChIKey: FPVJGKYNZOCVBM-IWIPYMOSSA-N
• XLogP: 6.66
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.03
LogP ≤ 5	6.66
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': 'Aliphatic_long_chain', '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-[(2-butoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(5-chloro-2-methylphenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[(2-butoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(5-chloro-2-methylphenyl)acetamide (CID 126278423) is 2-[(5Z)-5-[(2-butoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(5-chloro-2-methylphenyl)acetamide.

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

The canonical SMILES for 2-[(5Z)-5-[(2-butoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(5-chloro-2-methylphenyl)acetamide is CCCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2cc(Cl)ccc2C)C1=O.

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

The InChIKey is FPVJGKYNZOCVBM-IWIPYMOSSA-N. The full InChI is InChI=1S/C27H25ClN2O4S/c1-3-4-13-34-23-12-10-18-7-5-6-8-20(18)21(23)15-24-26(32)30(27(33)35-24)16-25(31)29-22-14-19(28)11-9-17(22)2/h5-12,14-15H,3-4,13,16H2,1-2H3,(H,29,31)/b24-15-.

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

2-[(5Z)-5-[(2-butoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(5-chloro-2-methylphenyl)acetamide has a molecular weight of 509.03 g/mol, XLogP of 6.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[(2-butoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(5-chloro-2-methylphenyl)acetamide is sourced from PubChem (CID 126278423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).