N-[(3-acetamidophenyl)methyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide

C20H18F3N3O3S — CID 46452184

About N-[(3-acetamidophenyl)methyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide

N-[(3-acetamidophenyl)methyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide (PubChem CID 46452184) has the molecular formula C20H18F3N3O3S and a molecular weight of 437.44 g/mol. Its IUPAC name is N-[(3-acetamidophenyl)methyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(3-acetamidophenyl)methyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
• PubChem CID: 46452184
• Molecular Formula: C20H18F3N3O3S
• Molecular Weight: 437.44 g/mol
• Exact Mass: 437.10
• IUPAC Name: N-[(3-acetamidophenyl)methyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
• SMILES: CC(=O)Nc1cccc(CNC(=O)CC2Sc3ccc(C(F)(F)F)cc3NC2=O)c1
• InChI: InChI=1S/C20H18F3N3O3S/c1-11(27)25-14-4-2-3-12(7-14)10-24-18(28)9-17-19(29)26-15-8-13(20(21,22)23)5-6-16(15)30-17/h2-8,17H,9-10H2,1H3,(H,24,28)(H,25,27)(H,26,29)
• InChIKey: XTQREPXMPNCEGK-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.44
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(3-acetamidophenyl)methyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?

The IUPAC name of N-[(3-acetamidophenyl)methyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide (CID 46452184) is N-[(3-acetamidophenyl)methyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide.

What is the SMILES notation for N-[(3-acetamidophenyl)methyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?

The canonical SMILES for N-[(3-acetamidophenyl)methyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide is CC(=O)Nc1cccc(CNC(=O)CC2Sc3ccc(C(F)(F)F)cc3NC2=O)c1.

What is the InChIKey of N-[(3-acetamidophenyl)methyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?

The InChIKey is XTQREPXMPNCEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3S/c1-11(27)25-14-4-2-3-12(7-14)10-24-18(28)9-17-19(29)26-15-8-13(20(21,22)23)5-6-16(15)30-17/h2-8,17H,9-10H2,1H3,(H,24,28)(H,25,27)(H,26,29).

What are the key properties of N-[(3-acetamidophenyl)methyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?

N-[(3-acetamidophenyl)methyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide has a molecular weight of 437.44 g/mol, XLogP of 3.78, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-acetamidophenyl)methyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide is sourced from PubChem (CID 46452184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).