2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide

C21H17F3N6O2S3 — CID 124530469

About 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide (PubChem CID 124530469) has the molecular formula C21H17F3N6O2S3 and a molecular weight of 538.60 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
• PubChem CID: 124530469
• Molecular Formula: C21H17F3N6O2S3
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.05
• IUPAC Name: 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
• SMILES: Cn1cnnc1SCC(=O)Nc1ccc2nc(SCC(=O)Nc3ccccc3C(F)(F)F)sc2c1
• InChI: InChI=1S/C21H17F3N6O2S3/c1-30-11-25-29-19(30)33-9-17(31)26-12-6-7-15-16(8-12)35-20(28-15)34-10-18(32)27-14-5-3-2-4-13(14)21(22,23)24/h2-8,11H,9-10H2,1H3,(H,26,31)(H,27,32)
• InChIKey: PYHKGXDTGFUFOJ-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide (CID 124530469) is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide.

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

The canonical SMILES for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide is Cn1cnnc1SCC(=O)Nc1ccc2nc(SCC(=O)Nc3ccccc3C(F)(F)F)sc2c1.

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

The InChIKey is PYHKGXDTGFUFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O2S3/c1-30-11-25-29-19(30)33-9-17(31)26-12-6-7-15-16(8-12)35-20(28-15)34-10-18(32)27-14-5-3-2-4-13(14)21(22,23)24/h2-8,11H,9-10H2,1H3,(H,26,31)(H,27,32).

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

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide has a molecular weight of 538.60 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide is sourced from PubChem (CID 124530469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).