2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-7-yl)acetamide

C24H25F3N2O4S — CID 68707659

About 2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-7-yl)acetamide

2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-7-yl)acetamide (PubChem CID 68707659) has the molecular formula C24H25F3N2O4S and a molecular weight of 494.54 g/mol. Its IUPAC name is 2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-7-yl)acetamide.

Molecular Properties

• Compound Name: 2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-7-yl)acetamide
• PubChem CID: 68707659
• Molecular Formula: C24H25F3N2O4S
• Molecular Weight: 494.54 g/mol
• Exact Mass: 494.15
• IUPAC Name: 2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-7-yl)acetamide
• SMILES: CCC1(CC)CC(=CC(=O)Nc2ccc3c(c2)NS(=O)(=O)CC3)c2ccc(C(F)(F)F)cc2O1
• InChI: InChI=1S/C24H25F3N2O4S/c1-3-23(4-2)14-16(19-8-6-17(24(25,26)27)12-21(19)33-23)11-22(30)28-18-7-5-15-9-10-34(31,32)29-20(15)13-18/h5-8,11-13,29H,3-4,9-10,14H2,1-2H3,(H,28,30)
• InChIKey: LRHZZMBAVUOARC-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.54
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-7-yl)acetamide?

The IUPAC name of 2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-7-yl)acetamide (CID 68707659) is 2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-7-yl)acetamide.

What is the SMILES notation for 2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-7-yl)acetamide?

The canonical SMILES for 2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-7-yl)acetamide is CCC1(CC)CC(=CC(=O)Nc2ccc3c(c2)NS(=O)(=O)CC3)c2ccc(C(F)(F)F)cc2O1.

What is the InChIKey of 2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-7-yl)acetamide?

The InChIKey is LRHZZMBAVUOARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O4S/c1-3-23(4-2)14-16(19-8-6-17(24(25,26)27)12-21(19)33-23)11-22(30)28-18-7-5-15-9-10-34(31,32)29-20(15)13-18/h5-8,11-13,29H,3-4,9-10,14H2,1-2H3,(H,28,30).

What are the key properties of 2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-7-yl)acetamide?

2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-7-yl)acetamide has a molecular weight of 494.54 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-7-yl)acetamide is sourced from PubChem (CID 68707659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).