N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide

C28H26N2O4S — CID 46372600

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide (PubChem CID 46372600) has the molecular formula C28H26N2O4S and a molecular weight of 486.59 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
• PubChem CID: 46372600
• Molecular Formula: C28H26N2O4S
• Molecular Weight: 486.59 g/mol
• Exact Mass: 486.16
• IUPAC Name: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
• SMILES: Cc1ccc(/C=C2\Sc3ccccc3N(CC(=O)NC(C)c3ccc4c(c3)OCCO4)C2=O)cc1
• InChI: InChI=1S/C28H26N2O4S/c1-18-7-9-20(10-8-18)15-26-28(32)30(22-5-3-4-6-25(22)35-26)17-27(31)29-19(2)21-11-12-23-24(16-21)34-14-13-33-23/h3-12,15-16,19H,13-14,17H2,1-2H3,(H,29,31)/b26-15-
• InChIKey: DAELWKHJDCENFO-YSMPRRRNSA-N
• XLogP: 5.12
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.59
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide?

The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide (CID 46372600) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide.

What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide?

The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide is Cc1ccc(/C=C2\Sc3ccccc3N(CC(=O)NC(C)c3ccc4c(c3)OCCO4)C2=O)cc1.

What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide?

The InChIKey is DAELWKHJDCENFO-YSMPRRRNSA-N. The full InChI is InChI=1S/C28H26N2O4S/c1-18-7-9-20(10-8-18)15-26-28(32)30(22-5-3-4-6-25(22)35-26)17-27(31)29-19(2)21-11-12-23-24(16-21)34-14-13-33-23/h3-12,15-16,19H,13-14,17H2,1-2H3,(H,29,31)/b26-15-.

What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide?

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide has a molecular weight of 486.59 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide is sourced from PubChem (CID 46372600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).