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

C23H19ClN2O2S — CID 26341209

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

7-(1,3-benzothiazol-2-yl)-4-[(2-chlorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (PubChem CID 26341209) has the molecular formula C23H19ClN2O2S and a molecular weight of 422.94 g/mol. Its IUPAC name is 7-(1,3-benzothiazol-2-yl)-4-[(2-chlorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

Molecular Properties

• Compound Name: 7-(1,3-benzothiazol-2-yl)-4-[(2-chlorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• PubChem CID: 26341209
• Molecular Formula: C23H19ClN2O2S
• Molecular Weight: 422.94 g/mol
• Exact Mass: 422.09
• IUPAC Name: 7-(1,3-benzothiazol-2-yl)-4-[(2-chlorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• SMILES: Oc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1ccccc1Cl)C2
• InChI: InChI=1S/C23H19ClN2O2S/c24-18-6-2-1-5-15(18)13-26-9-10-28-22-17(14-26)11-16(12-20(22)27)23-25-19-7-3-4-8-21(19)29-23/h1-8,11-12,27H,9-10,13-14H2
• InChIKey: OCDFCHPTLADDFA-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 45.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.94
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 7-(1,3-benzothiazol-2-yl)-4-[(2-chlorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (CID 26341209) is 7-(1,3-benzothiazol-2-yl)-4-[(2-chlorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

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

The canonical SMILES for 7-(1,3-benzothiazol-2-yl)-4-[(2-chlorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is Oc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1ccccc1Cl)C2.

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

The InChIKey is OCDFCHPTLADDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O2S/c24-18-6-2-1-5-15(18)13-26-9-10-28-22-17(14-26)11-16(12-20(22)27)23-25-19-7-3-4-8-21(19)29-23/h1-8,11-12,27H,9-10,13-14H2.

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

7-(1,3-benzothiazol-2-yl)-4-[(2-chlorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol has a molecular weight of 422.94 g/mol, XLogP of 5.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1,3-benzothiazol-2-yl)-4-[(2-chlorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is sourced from PubChem (CID 26341209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).