2-[[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-5-methoxyphenol

C25H24N2O4S — CID 118757703

About 2-[[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-5-methoxyphenol

2-[[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-5-methoxyphenol (PubChem CID 118757703) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is 2-[[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-5-methoxyphenol.

Molecular Properties

• Compound Name: 2-[[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-5-methoxyphenol
• PubChem CID: 118757703
• Molecular Formula: C25H24N2O4S
• Molecular Weight: 448.54 g/mol
• Exact Mass: 448.15
• IUPAC Name: 2-[[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-5-methoxyphenol
• SMILES: COc1ccc(CN2CCOc3c(cc(-c4nc5ccccc5s4)cc3OC)C2)c(O)c1
• InChI: InChI=1S/C25H24N2O4S/c1-29-19-8-7-16(21(28)13-19)14-27-9-10-31-24-18(15-27)11-17(12-22(24)30-2)25-26-20-5-3-4-6-23(20)32-25/h3-8,11-13,28H,9-10,14-15H2,1-2H3
• InChIKey: IGBBXAYTOQVEPW-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 64.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.54
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-5-methoxyphenol?

The IUPAC name of 2-[[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-5-methoxyphenol (CID 118757703) is 2-[[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-5-methoxyphenol.

What is the SMILES notation for 2-[[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-5-methoxyphenol?

The canonical SMILES for 2-[[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-5-methoxyphenol is COc1ccc(CN2CCOc3c(cc(-c4nc5ccccc5s4)cc3OC)C2)c(O)c1.

What is the InChIKey of 2-[[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-5-methoxyphenol?

The InChIKey is IGBBXAYTOQVEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S/c1-29-19-8-7-16(21(28)13-19)14-27-9-10-31-24-18(15-27)11-17(12-22(24)30-2)25-26-20-5-3-4-6-23(20)32-25/h3-8,11-13,28H,9-10,14-15H2,1-2H3.

What are the key properties of 2-[[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-5-methoxyphenol?

2-[[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-5-methoxyphenol has a molecular weight of 448.54 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-5-methoxyphenol is sourced from PubChem (CID 118757703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).