[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate

C23H23N3O5S — CID 46819358

About [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate

[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate (PubChem CID 46819358) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate.

Molecular Properties

• Compound Name: [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
• PubChem CID: 46819358
• Molecular Formula: C23H23N3O5S
• Molecular Weight: 453.52 g/mol
• Exact Mass: 453.14
• IUPAC Name: [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
• SMILES: CC1CCN(C(=O)COC(=O)c2ccc(CN3C(=O)CNC3=O)cc2)c2ccccc2S1
• InChI: InChI=1S/C23H23N3O5S/c1-15-10-11-25(18-4-2-3-5-19(18)32-15)21(28)14-31-22(29)17-8-6-16(7-9-17)13-26-20(27)12-24-23(26)30/h2-9,15H,10-14H2,1H3,(H,24,30)
• InChIKey: IAADPJBBZUZAEX-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.52
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?

The IUPAC name of [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate (CID 46819358) is [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate.

What is the SMILES notation for [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?

The canonical SMILES for [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate is CC1CCN(C(=O)COC(=O)c2ccc(CN3C(=O)CNC3=O)cc2)c2ccccc2S1.

What is the InChIKey of [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?

The InChIKey is IAADPJBBZUZAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-15-10-11-25(18-4-2-3-5-19(18)32-15)21(28)14-31-22(29)17-8-6-16(7-9-17)13-26-20(27)12-24-23(26)30/h2-9,15H,10-14H2,1H3,(H,24,30).

What are the key properties of [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?

[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate has a molecular weight of 453.52 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 46819358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).