N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide

C26H22N2O4S — CID 6013479

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide (PubChem CID 6013479) has the molecular formula C26H22N2O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide.

Molecular Properties

• Compound Name: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide
• PubChem CID: 6013479
• Molecular Formula: C26H22N2O4S
• Molecular Weight: 458.54 g/mol
• Exact Mass: 458.13
• IUPAC Name: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide
• SMILES: CC(NC(=O)c1ccc(/C=C2/Sc3ccccc3NC2=O)cc1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C26H22N2O4S/c1-16(19-10-11-21-22(15-19)32-13-12-31-21)27-25(29)18-8-6-17(7-9-18)14-24-26(30)28-20-4-2-3-5-23(20)33-24/h2-11,14-16H,12-13H2,1H3,(H,27,29)(H,28,30)/b24-14+
• InChIKey: AIBDBUWYOWGWEN-ZVHZXABRSA-N
• XLogP: 5.03
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.54
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
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]-4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide?

The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide (CID 6013479) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide.

What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide?

The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide is CC(NC(=O)c1ccc(/C=C2/Sc3ccccc3NC2=O)cc1)c1ccc2c(c1)OCCO2.

What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide?

The InChIKey is AIBDBUWYOWGWEN-ZVHZXABRSA-N. The full InChI is InChI=1S/C26H22N2O4S/c1-16(19-10-11-21-22(15-19)32-13-12-31-21)27-25(29)18-8-6-17(7-9-18)14-24-26(30)28-20-4-2-3-5-23(20)33-24/h2-11,14-16H,12-13H2,1H3,(H,27,29)(H,28,30)/b24-14+.

What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide?

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide has a molecular weight of 458.54 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 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]-4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide is sourced from PubChem (CID 6013479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).