benzyl-[3-[[2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]propyl]-ethylazanium

C36H38N3O2S+ — CID 3467039

About benzyl-[3-[[2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]propyl]-ethylazanium

benzyl-[3-[[2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]propyl]-ethylazanium (PubChem CID 3467039) has the molecular formula C36H38N3O2S+ and a molecular weight of 576.79 g/mol. Its IUPAC name is benzyl-[3-[[2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]propyl]-ethylazanium.

Molecular Properties

• Compound Name: benzyl-[3-[[2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]propyl]-ethylazanium
• PubChem CID: 3467039
• Molecular Formula: C36H38N3O2S+
• Molecular Weight: 576.79 g/mol
• Exact Mass: 576.27
• IUPAC Name: benzyl-[3-[[2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]propyl]-ethylazanium
• SMILES: CC[NH+](CCCNC(=O)c1ccc2c(c1)N(Cc1cccc(C)c1)C(=O)C(=Cc1ccccc1)S2)Cc1ccccc1
• InChI: InChI=1S/C36H37N3O2S/c1-3-38(25-29-15-8-5-9-16-29)21-11-20-37-35(40)31-18-19-33-32(24-31)39(26-30-17-10-12-27(2)22-30)36(41)34(42-33)23-28-13-6-4-7-14-28/h4-10,12-19,22-24H,3,11,20-21,25-26H2,1-2H3,(H,37,40)/p+1
• InChIKey: MDBVYNFVMZBDPU-UHFFFAOYSA-O
• XLogP: 5.90
• TPSA: 53.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.79
LogP ≤ 5	5.90
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-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]propyl]-ethylazanium?

The IUPAC name of benzyl-[3-[[2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]propyl]-ethylazanium (CID 3467039) is benzyl-[3-[[2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]propyl]-ethylazanium.

What is the SMILES notation for benzyl-[3-[[2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]propyl]-ethylazanium?

The canonical SMILES for benzyl-[3-[[2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]propyl]-ethylazanium is CC[NH+](CCCNC(=O)c1ccc2c(c1)N(Cc1cccc(C)c1)C(=O)C(=Cc1ccccc1)S2)Cc1ccccc1.

What is the InChIKey of benzyl-[3-[[2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]propyl]-ethylazanium?

The InChIKey is MDBVYNFVMZBDPU-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H37N3O2S/c1-3-38(25-29-15-8-5-9-16-29)21-11-20-37-35(40)31-18-19-33-32(24-31)39(26-30-17-10-12-27(2)22-30)36(41)34(42-33)23-28-13-6-4-7-14-28/h4-10,12-19,22-24H,3,11,20-21,25-26H2,1-2H3,(H,37,40)/p+1.

What are the key properties of benzyl-[3-[[2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]propyl]-ethylazanium?

benzyl-[3-[[2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]propyl]-ethylazanium has a molecular weight of 576.79 g/mol, XLogP of 5.90, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[3-[[2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]propyl]-ethylazanium is sourced from PubChem (CID 3467039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).