2-[(3E)-3-[(4-cyanophenyl)-hydroxymethylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide

C25H16F3N3O6S — CID 162658665

About 2-[(3E)-3-[(4-cyanophenyl)-hydroxymethylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide

2-[(3E)-3-[(4-cyanophenyl)-hydroxymethylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide (PubChem CID 162658665) has the molecular formula C25H16F3N3O6S and a molecular weight of 543.48 g/mol. Its IUPAC name is 2-[(3E)-3-[(4-cyanophenyl)-hydroxymethylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3E)-3-[(4-cyanophenyl)-hydroxymethylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide
• PubChem CID: 162658665
• Molecular Formula: C25H16F3N3O6S
• Molecular Weight: 543.48 g/mol
• Exact Mass: 543.07
• IUPAC Name: 2-[(3E)-3-[(4-cyanophenyl)-hydroxymethylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide
• SMILES: N#Cc1ccc(/C(O)=C2/C(=O)c3ccccc3S(=O)(=O)N2CC(=O)Nc2cccc(OC(F)(F)F)c2)cc1
• InChI: InChI=1S/C25H16F3N3O6S/c26-25(27,28)37-18-5-3-4-17(12-18)30-21(32)14-31-22(23(33)16-10-8-15(13-29)9-11-16)24(34)19-6-1-2-7-20(19)38(31,35)36/h1-12,33H,14H2,(H,30,32)/b23-22+
• InChIKey: NXLSAUSEVXYINR-GHVJWSGMSA-N
• XLogP: 4.21
• TPSA: 136.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.48
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-3-[(4-cyanophenyl)-hydroxymethylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide?

The IUPAC name of 2-[(3E)-3-[(4-cyanophenyl)-hydroxymethylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide (CID 162658665) is 2-[(3E)-3-[(4-cyanophenyl)-hydroxymethylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide.

What is the SMILES notation for 2-[(3E)-3-[(4-cyanophenyl)-hydroxymethylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide?

The canonical SMILES for 2-[(3E)-3-[(4-cyanophenyl)-hydroxymethylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide is N#Cc1ccc(/C(O)=C2/C(=O)c3ccccc3S(=O)(=O)N2CC(=O)Nc2cccc(OC(F)(F)F)c2)cc1.

What is the InChIKey of 2-[(3E)-3-[(4-cyanophenyl)-hydroxymethylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide?

The InChIKey is NXLSAUSEVXYINR-GHVJWSGMSA-N. The full InChI is InChI=1S/C25H16F3N3O6S/c26-25(27,28)37-18-5-3-4-17(12-18)30-21(32)14-31-22(23(33)16-10-8-15(13-29)9-11-16)24(34)19-6-1-2-7-20(19)38(31,35)36/h1-12,33H,14H2,(H,30,32)/b23-22+.

What are the key properties of 2-[(3E)-3-[(4-cyanophenyl)-hydroxymethylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide?

2-[(3E)-3-[(4-cyanophenyl)-hydroxymethylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 543.48 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3E)-3-[(4-cyanophenyl)-hydroxymethylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 162658665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).