2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C31H23ClN2O6S — CID 126280750

About 2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 126280750) has the molecular formula C31H23ClN2O6S and a molecular weight of 587.05 g/mol. Its IUPAC name is 2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
• PubChem CID: 126280750
• Molecular Formula: C31H23ClN2O6S
• Molecular Weight: 587.05 g/mol
• Exact Mass: 586.10
• IUPAC Name: 2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
• SMILES: O=C(CN1C(=O)S/C(=C/c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)C1=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C31H23ClN2O6S/c32-21-8-5-19(6-9-21)18-40-25-11-7-20-3-1-2-4-23(20)24(25)16-28-30(36)34(31(37)41-28)17-29(35)33-22-10-12-26-27(15-22)39-14-13-38-26/h1-12,15-16H,13-14,17-18H2,(H,33,35)/b28-16+
• InChIKey: PZAXQWQJGHKRMR-LQKURTRISA-N
• XLogP: 6.52
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.05
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?

The IUPAC name of 2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 126280750) is 2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

What is the SMILES notation for 2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?

The canonical SMILES for 2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is O=C(CN1C(=O)S/C(=C/c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)C1=O)Nc1ccc2c(c1)OCCO2.

What is the InChIKey of 2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?

The InChIKey is PZAXQWQJGHKRMR-LQKURTRISA-N. The full InChI is InChI=1S/C31H23ClN2O6S/c32-21-8-5-19(6-9-21)18-40-25-11-7-20-3-1-2-4-23(20)24(25)16-28-30(36)34(31(37)41-28)17-29(35)33-22-10-12-26-27(15-22)39-14-13-38-26/h1-12,15-16H,13-14,17-18H2,(H,33,35)/b28-16+.

What are the key properties of 2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?

2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 587.05 g/mol, XLogP of 6.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 126280750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).