N-[2-(4-chlorophenyl)ethyl]-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide

C23H24ClN3O3S — CID 50777208

About N-[2-(4-chlorophenyl)ethyl]-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide

N-[2-(4-chlorophenyl)ethyl]-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide (PubChem CID 50777208) has the molecular formula C23H24ClN3O3S and a molecular weight of 457.98 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(4-chlorophenyl)ethyl]-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
• PubChem CID: 50777208
• Molecular Formula: C23H24ClN3O3S
• Molecular Weight: 457.98 g/mol
• Exact Mass: 457.12
• IUPAC Name: N-[2-(4-chlorophenyl)ethyl]-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
• SMILES: O=C(CN1C(=O)CSc2ccc(C(=O)N3CCCC3)cc21)NCCc1ccc(Cl)cc1
• InChI: InChI=1S/C23H24ClN3O3S/c24-18-6-3-16(4-7-18)9-10-25-21(28)14-27-19-13-17(23(30)26-11-1-2-12-26)5-8-20(19)31-15-22(27)29/h3-8,13H,1-2,9-12,14-15H2,(H,25,28)
• InChIKey: BDDUARQUGPONHZ-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.98
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide?

The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide (CID 50777208) is N-[2-(4-chlorophenyl)ethyl]-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide.

What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide?

The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide is O=C(CN1C(=O)CSc2ccc(C(=O)N3CCCC3)cc21)NCCc1ccc(Cl)cc1.

What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide?

The InChIKey is BDDUARQUGPONHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3S/c24-18-6-3-16(4-7-18)9-10-25-21(28)14-27-19-13-17(23(30)26-11-1-2-12-26)5-8-20(19)31-15-22(27)29/h3-8,13H,1-2,9-12,14-15H2,(H,25,28).

What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide?

N-[2-(4-chlorophenyl)ethyl]-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide has a molecular weight of 457.98 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-chlorophenyl)ethyl]-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide is sourced from PubChem (CID 50777208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).