2-[[4-methyl-5-[[3-oxo-6-(trifluoromethyl)-1,4-benzothiazin-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

C22H17F6N5O2S2 — CID 2822345

About 2-[[4-methyl-5-[[3-oxo-6-(trifluoromethyl)-1,4-benzothiazin-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[[4-methyl-5-[[3-oxo-6-(trifluoromethyl)-1,4-benzothiazin-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 2822345) has the molecular formula C22H17F6N5O2S2 and a molecular weight of 561.53 g/mol. Its IUPAC name is 2-[[4-methyl-5-[[3-oxo-6-(trifluoromethyl)-1,4-benzothiazin-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[4-methyl-5-[[3-oxo-6-(trifluoromethyl)-1,4-benzothiazin-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 2822345
• Molecular Formula: C22H17F6N5O2S2
• Molecular Weight: 561.53 g/mol
• Exact Mass: 561.07
• IUPAC Name: 2-[[4-methyl-5-[[3-oxo-6-(trifluoromethyl)-1,4-benzothiazin-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: Cn1c(CN2C(=O)CSc3ccc(C(F)(F)F)cc32)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C22H17F6N5O2S2/c1-32-17(9-33-15-8-13(22(26,27)28)5-6-16(15)36-11-19(33)35)30-31-20(32)37-10-18(34)29-14-4-2-3-12(7-14)21(23,24)25/h2-8H,9-11H2,1H3,(H,29,34)
• InChIKey: CZRFCOZUIFCPPP-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.53
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-[[3-oxo-6-(trifluoromethyl)-1,4-benzothiazin-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[[4-methyl-5-[[3-oxo-6-(trifluoromethyl)-1,4-benzothiazin-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 2822345) is 2-[[4-methyl-5-[[3-oxo-6-(trifluoromethyl)-1,4-benzothiazin-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[[4-methyl-5-[[3-oxo-6-(trifluoromethyl)-1,4-benzothiazin-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[[4-methyl-5-[[3-oxo-6-(trifluoromethyl)-1,4-benzothiazin-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is Cn1c(CN2C(=O)CSc3ccc(C(F)(F)F)cc32)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of 2-[[4-methyl-5-[[3-oxo-6-(trifluoromethyl)-1,4-benzothiazin-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?

The InChIKey is CZRFCOZUIFCPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F6N5O2S2/c1-32-17(9-33-15-8-13(22(26,27)28)5-6-16(15)36-11-19(33)35)30-31-20(32)37-10-18(34)29-14-4-2-3-12(7-14)21(23,24)25/h2-8H,9-11H2,1H3,(H,29,34).

What are the key properties of 2-[[4-methyl-5-[[3-oxo-6-(trifluoromethyl)-1,4-benzothiazin-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?

2-[[4-methyl-5-[[3-oxo-6-(trifluoromethyl)-1,4-benzothiazin-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 561.53 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-methyl-5-[[3-oxo-6-(trifluoromethyl)-1,4-benzothiazin-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 2822345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).