N-[7-(6,7-dimethoxyquinolin-4-yl)oxy-2H-1,4-benzothiazin-3-yl]-3-(trifluoromethyl)benzamide

C27H20F3N3O4S — CID 143085606

About N-[7-(6,7-dimethoxyquinolin-4-yl)oxy-2H-1,4-benzothiazin-3-yl]-3-(trifluoromethyl)benzamide

N-[7-(6,7-dimethoxyquinolin-4-yl)oxy-2H-1,4-benzothiazin-3-yl]-3-(trifluoromethyl)benzamide (PubChem CID 143085606) has the molecular formula C27H20F3N3O4S and a molecular weight of 539.54 g/mol. Its IUPAC name is N-[7-(6,7-dimethoxyquinolin-4-yl)oxy-2H-1,4-benzothiazin-3-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[7-(6,7-dimethoxyquinolin-4-yl)oxy-2H-1,4-benzothiazin-3-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 143085606
• Molecular Formula: C27H20F3N3O4S
• Molecular Weight: 539.54 g/mol
• Exact Mass: 539.11
• IUPAC Name: N-[7-(6,7-dimethoxyquinolin-4-yl)oxy-2H-1,4-benzothiazin-3-yl]-3-(trifluoromethyl)benzamide
• SMILES: COc1cc2nccc(Oc3ccc4c(c3)SCC(NC(=O)c3cccc(C(F)(F)F)c3)=N4)c2cc1OC
• InChI: InChI=1S/C27H20F3N3O4S/c1-35-22-12-18-20(13-23(22)36-2)31-9-8-21(18)37-17-6-7-19-24(11-17)38-14-25(32-19)33-26(34)15-4-3-5-16(10-15)27(28,29)30/h3-13H,14H2,1-2H3,(H,32,33,34)
• InChIKey: HUUMWRQEUGKYCV-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 82.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.54
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[7-(6,7-dimethoxyquinolin-4-yl)oxy-2H-1,4-benzothiazin-3-yl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[7-(6,7-dimethoxyquinolin-4-yl)oxy-2H-1,4-benzothiazin-3-yl]-3-(trifluoromethyl)benzamide (CID 143085606) is N-[7-(6,7-dimethoxyquinolin-4-yl)oxy-2H-1,4-benzothiazin-3-yl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[7-(6,7-dimethoxyquinolin-4-yl)oxy-2H-1,4-benzothiazin-3-yl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[7-(6,7-dimethoxyquinolin-4-yl)oxy-2H-1,4-benzothiazin-3-yl]-3-(trifluoromethyl)benzamide is COc1cc2nccc(Oc3ccc4c(c3)SCC(NC(=O)c3cccc(C(F)(F)F)c3)=N4)c2cc1OC.

What is the InChIKey of N-[7-(6,7-dimethoxyquinolin-4-yl)oxy-2H-1,4-benzothiazin-3-yl]-3-(trifluoromethyl)benzamide?

The InChIKey is HUUMWRQEUGKYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N3O4S/c1-35-22-12-18-20(13-23(22)36-2)31-9-8-21(18)37-17-6-7-19-24(11-17)38-14-25(32-19)33-26(34)15-4-3-5-16(10-15)27(28,29)30/h3-13H,14H2,1-2H3,(H,32,33,34).

What are the key properties of N-[7-(6,7-dimethoxyquinolin-4-yl)oxy-2H-1,4-benzothiazin-3-yl]-3-(trifluoromethyl)benzamide?

N-[7-(6,7-dimethoxyquinolin-4-yl)oxy-2H-1,4-benzothiazin-3-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 539.54 g/mol, XLogP of 6.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-(6,7-dimethoxyquinolin-4-yl)oxy-2H-1,4-benzothiazin-3-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 143085606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).