5-[[5-(4-hexylbenzoyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C26H28N2O3S2 — CID 91557563

About 5-[[5-(4-hexylbenzoyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[5-(4-hexylbenzoyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 91557563) has the molecular formula C26H28N2O3S2 and a molecular weight of 480.66 g/mol. Its IUPAC name is 5-[[5-(4-hexylbenzoyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[5-(4-hexylbenzoyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 91557563
• Molecular Formula: C26H28N2O3S2
• Molecular Weight: 480.66 g/mol
• Exact Mass: 480.15
• IUPAC Name: 5-[[5-(4-hexylbenzoyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCCc1ccc(C(=O)N2CCCOc3ccc(C=C4SC(=S)NC4=O)cc32)cc1
• InChI: InChI=1S/C26H28N2O3S2/c1-2-3-4-5-7-18-8-11-20(12-9-18)25(30)28-14-6-15-31-22-13-10-19(16-21(22)28)17-23-24(29)27-26(32)33-23/h8-13,16-17H,2-7,14-15H2,1H3,(H,27,29,32)
• InChIKey: JRTWPXFOAQDBJQ-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.66
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(4-hexylbenzoyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[5-(4-hexylbenzoyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 91557563) is 5-[[5-(4-hexylbenzoyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[5-(4-hexylbenzoyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[5-(4-hexylbenzoyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCc1ccc(C(=O)N2CCCOc3ccc(C=C4SC(=S)NC4=O)cc32)cc1.

What is the InChIKey of 5-[[5-(4-hexylbenzoyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is JRTWPXFOAQDBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3S2/c1-2-3-4-5-7-18-8-11-20(12-9-18)25(30)28-14-6-15-31-22-13-10-19(16-21(22)28)17-23-24(29)27-26(32)33-23/h8-13,16-17H,2-7,14-15H2,1H3,(H,27,29,32).

What are the key properties of 5-[[5-(4-hexylbenzoyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[[5-(4-hexylbenzoyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 480.66 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(4-hexylbenzoyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 91557563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).