N-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-5-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide

C22H21F3N2O4S — CID 68706814

About N-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-5-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide

N-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-5-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (PubChem CID 68706814) has the molecular formula C22H21F3N2O4S and a molecular weight of 466.48 g/mol. Its IUPAC name is N-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-5-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide.

Molecular Properties

• Compound Name: N-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-5-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
• PubChem CID: 68706814
• Molecular Formula: C22H21F3N2O4S
• Molecular Weight: 466.48 g/mol
• Exact Mass: 466.12
• IUPAC Name: N-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-5-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
• SMILES: CN1c2cccc(NC(=O)C=C3CCCOc4cc(C(F)(F)F)ccc43)c2CCS1(=O)=O
• InChI: InChI=1S/C22H21F3N2O4S/c1-27-19-6-2-5-18(17(19)9-11-32(27,29)30)26-21(28)12-14-4-3-10-31-20-13-15(22(23,24)25)7-8-16(14)20/h2,5-8,12-13H,3-4,9-11H2,1H3,(H,26,28)
• InChIKey: RDIKTNJKYSTVMV-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.48
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
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 N-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-5-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?

The IUPAC name of N-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-5-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (CID 68706814) is N-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-5-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide.

What is the SMILES notation for N-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-5-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?

The canonical SMILES for N-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-5-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide is CN1c2cccc(NC(=O)C=C3CCCOc4cc(C(F)(F)F)ccc43)c2CCS1(=O)=O.

What is the InChIKey of N-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-5-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?

The InChIKey is RDIKTNJKYSTVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O4S/c1-27-19-6-2-5-18(17(19)9-11-32(27,29)30)26-21(28)12-14-4-3-10-31-20-13-15(22(23,24)25)7-8-16(14)20/h2,5-8,12-13H,3-4,9-11H2,1H3,(H,26,28).

What are the key properties of N-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-5-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?

N-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-5-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide has a molecular weight of 466.48 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-5-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide is sourced from PubChem (CID 68706814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).