benzyl-[3-[[2-[2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetyl]amino]propyl]-propan-2-ylazanium

C30H33ClN3O2S+ — CID 4128035

About benzyl-[3-[[2-[2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetyl]amino]propyl]-propan-2-ylazanium

benzyl-[3-[[2-[2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetyl]amino]propyl]-propan-2-ylazanium (PubChem CID 4128035) has the molecular formula C30H33ClN3O2S+ and a molecular weight of 535.13 g/mol. Its IUPAC name is benzyl-[3-[[2-[2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetyl]amino]propyl]-propan-2-ylazanium.

Molecular Properties

• Compound Name: benzyl-[3-[[2-[2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetyl]amino]propyl]-propan-2-ylazanium
• PubChem CID: 4128035
• Molecular Formula: C30H33ClN3O2S+
• Molecular Weight: 535.13 g/mol
• Exact Mass: 534.20
• IUPAC Name: benzyl-[3-[[2-[2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetyl]amino]propyl]-propan-2-ylazanium
• SMILES: CC(C)[NH+](CCCNC(=O)CN1C(=O)C(=Cc2ccc(Cl)cc2)Sc2ccccc21)Cc1ccccc1
• InChI: InChI=1S/C30H32ClN3O2S/c1-22(2)33(20-24-9-4-3-5-10-24)18-8-17-32-29(35)21-34-26-11-6-7-12-27(26)37-28(30(34)36)19-23-13-15-25(31)16-14-23/h3-7,9-16,19,22H,8,17-18,20-21H2,1-2H3,(H,32,35)/p+1
• InChIKey: XZPIKJDBQVTAMP-UHFFFAOYSA-O
• XLogP: 4.82
• TPSA: 53.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.13
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl-[3-[[2-[2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetyl]amino]propyl]-propan-2-ylazanium?

The IUPAC name of benzyl-[3-[[2-[2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetyl]amino]propyl]-propan-2-ylazanium (CID 4128035) is benzyl-[3-[[2-[2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetyl]amino]propyl]-propan-2-ylazanium.

What is the SMILES notation for benzyl-[3-[[2-[2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetyl]amino]propyl]-propan-2-ylazanium?

The canonical SMILES for benzyl-[3-[[2-[2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetyl]amino]propyl]-propan-2-ylazanium is CC(C)[NH+](CCCNC(=O)CN1C(=O)C(=Cc2ccc(Cl)cc2)Sc2ccccc21)Cc1ccccc1.

What is the InChIKey of benzyl-[3-[[2-[2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetyl]amino]propyl]-propan-2-ylazanium?

The InChIKey is XZPIKJDBQVTAMP-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H32ClN3O2S/c1-22(2)33(20-24-9-4-3-5-10-24)18-8-17-32-29(35)21-34-26-11-6-7-12-27(26)37-28(30(34)36)19-23-13-15-25(31)16-14-23/h3-7,9-16,19,22H,8,17-18,20-21H2,1-2H3,(H,32,35)/p+1.

What are the key properties of benzyl-[3-[[2-[2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetyl]amino]propyl]-propan-2-ylazanium?

benzyl-[3-[[2-[2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetyl]amino]propyl]-propan-2-ylazanium has a molecular weight of 535.13 g/mol, XLogP of 4.82, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[3-[[2-[2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetyl]amino]propyl]-propan-2-ylazanium is sourced from PubChem (CID 4128035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).