(2Z)-N-[3-[benzyl(ethyl)amino]propyl]-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide

C36H37N3O2S — CID 46374384

About (2Z)-N-[3-[benzyl(ethyl)amino]propyl]-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide

(2Z)-N-[3-[benzyl(ethyl)amino]propyl]-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 46374384) has the molecular formula C36H37N3O2S and a molecular weight of 575.78 g/mol. Its IUPAC name is (2Z)-N-[3-[benzyl(ethyl)amino]propyl]-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

• Compound Name: (2Z)-N-[3-[benzyl(ethyl)amino]propyl]-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
• PubChem CID: 46374384
• Molecular Formula: C36H37N3O2S
• Molecular Weight: 575.78 g/mol
• Exact Mass: 575.26
• IUPAC Name: (2Z)-N-[3-[benzyl(ethyl)amino]propyl]-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
• SMILES: CCN(CCCNC(=O)c1ccc2c(c1)N(Cc1cccc(C)c1)C(=O)/C(=C/c1ccccc1)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)/b34-23-
• InChIKey: MDBVYNFVMZBDPU-XSVYLIDLSA-N
• XLogP: 7.32
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.78
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 (2Z)-N-[3-[benzyl(ethyl)amino]propyl]-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?

The IUPAC name of (2Z)-N-[3-[benzyl(ethyl)amino]propyl]-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide (CID 46374384) is (2Z)-N-[3-[benzyl(ethyl)amino]propyl]-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide.

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

The canonical SMILES for (2Z)-N-[3-[benzyl(ethyl)amino]propyl]-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide is CCN(CCCNC(=O)c1ccc2c(c1)N(Cc1cccc(C)c1)C(=O)/C(=C/c1ccccc1)S2)Cc1ccccc1.

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

The InChIKey is MDBVYNFVMZBDPU-XSVYLIDLSA-N. 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)/b34-23-.

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

(2Z)-N-[3-[benzyl(ethyl)amino]propyl]-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 575.78 g/mol, XLogP of 7.32, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-N-[3-[benzyl(ethyl)amino]propyl]-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 46374384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).