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

C27H23FN2O4S — CID 3713089

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

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide (PubChem CID 3713089) has the molecular formula C27H23FN2O4S and a molecular weight of 490.56 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[2-[(2-fluorophenyl)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-[2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
• PubChem CID: 3713089
• Molecular Formula: C27H23FN2O4S
• Molecular Weight: 490.56 g/mol
• Exact Mass: 490.14
• IUPAC Name: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
• SMILES: CC(NC(=O)CN1C(=O)C(=Cc2ccccc2F)Sc2ccccc21)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C27H23FN2O4S/c1-17(18-10-11-22-23(14-18)34-13-12-33-22)29-26(31)16-30-21-8-4-5-9-24(21)35-25(27(30)32)15-19-6-2-3-7-20(19)28/h2-11,14-15,17H,12-13,16H2,1H3,(H,29,31)
• InChIKey: YBZQNQNJMQJTQP-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.56
LogP ≤ 5	4.95
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-[2-[(2-fluorophenyl)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-[2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide (CID 3713089) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[2-[(2-fluorophenyl)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-[2-[(2-fluorophenyl)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-[2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide is CC(NC(=O)CN1C(=O)C(=Cc2ccccc2F)Sc2ccccc21)c1ccc2c(c1)OCCO2.

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

The InChIKey is YBZQNQNJMQJTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O4S/c1-17(18-10-11-22-23(14-18)34-13-12-33-22)29-26(31)16-30-21-8-4-5-9-24(21)35-25(27(30)32)15-19-6-2-3-7-20(19)28/h2-11,14-15,17H,12-13,16H2,1H3,(H,29,31).

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

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide has a molecular weight of 490.56 g/mol, XLogP of 4.95, 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-[2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide is sourced from PubChem (CID 3713089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).