N-(2-methoxyethyl)-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide

C27H26N2O3S — CID 46373975

About N-(2-methoxyethyl)-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide

N-(2-methoxyethyl)-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide (PubChem CID 46373975) has the molecular formula C27H26N2O3S and a molecular weight of 458.58 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide.

Molecular Properties

• Compound Name: N-(2-methoxyethyl)-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
• PubChem CID: 46373975
• Molecular Formula: C27H26N2O3S
• Molecular Weight: 458.58 g/mol
• Exact Mass: 458.17
• IUPAC Name: N-(2-methoxyethyl)-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
• SMILES: COCCNC(=O)c1ccc(/C=C2/Sc3ccccc3N(Cc3cccc(C)c3)C2=O)cc1
• InChI: InChI=1S/C27H26N2O3S/c1-19-6-5-7-21(16-19)18-29-23-8-3-4-9-24(23)33-25(27(29)31)17-20-10-12-22(13-11-20)26(30)28-14-15-32-2/h3-13,16-17H,14-15,18H2,1-2H3,(H,28,30)/b25-17+
• InChIKey: OPQQHBYKYBJYDZ-KOEQRZSOSA-N
• XLogP: 5.05
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.58
LogP ≤ 5	5.05
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 N-(2-methoxyethyl)-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide?

The IUPAC name of N-(2-methoxyethyl)-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide (CID 46373975) is N-(2-methoxyethyl)-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide.

What is the SMILES notation for N-(2-methoxyethyl)-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide?

The canonical SMILES for N-(2-methoxyethyl)-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide is COCCNC(=O)c1ccc(/C=C2/Sc3ccccc3N(Cc3cccc(C)c3)C2=O)cc1.

What is the InChIKey of N-(2-methoxyethyl)-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide?

The InChIKey is OPQQHBYKYBJYDZ-KOEQRZSOSA-N. The full InChI is InChI=1S/C27H26N2O3S/c1-19-6-5-7-21(16-19)18-29-23-8-3-4-9-24(23)33-25(27(29)31)17-20-10-12-22(13-11-20)26(30)28-14-15-32-2/h3-13,16-17H,14-15,18H2,1-2H3,(H,28,30)/b25-17+.

What are the key properties of N-(2-methoxyethyl)-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide?

N-(2-methoxyethyl)-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide has a molecular weight of 458.58 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyethyl)-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide is sourced from PubChem (CID 46373975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).