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

C28H24N2O6S — CID 126203632

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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5E)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126203632) has the molecular formula C28H24N2O6S and a molecular weight of 516.58 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5E)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5E)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126203632
• Molecular Formula: C28H24N2O6S
• Molecular Weight: 516.58 g/mol
• Exact Mass: 516.14
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5E)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: Cc1cccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccc5c(c4)OCCO5)C3=O)cc2)c1
• InChI: InChI=1S/C28H24N2O6S/c1-18-3-2-4-20(13-18)17-36-22-8-5-19(6-9-22)14-25-27(32)30(28(33)37-25)16-26(31)29-21-7-10-23-24(15-21)35-12-11-34-23/h2-10,13-15H,11-12,16-17H2,1H3,(H,29,31)/b25-14+
• InChIKey: DTNNDICFACDTNN-AFUMVMLFSA-N
• XLogP: 5.02
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.58
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5E)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126203632) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5E)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5E)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is Cc1cccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccc5c(c4)OCCO5)C3=O)cc2)c1.

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

The InChIKey is DTNNDICFACDTNN-AFUMVMLFSA-N. The full InChI is InChI=1S/C28H24N2O6S/c1-18-3-2-4-20(13-18)17-36-22-8-5-19(6-9-22)14-25-27(32)30(28(33)37-25)16-26(31)29-21-7-10-23-24(15-21)35-12-11-34-23/h2-10,13-15H,11-12,16-17H2,1H3,(H,29,31)/b25-14+.

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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5E)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 516.58 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5E)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126203632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).