2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide

C27H19Cl2F3N6O2S3 — CID 124598379

About 2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide

2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide (PubChem CID 124598379) has the molecular formula C27H19Cl2F3N6O2S3 and a molecular weight of 683.59 g/mol. Its IUPAC name is 2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
• PubChem CID: 124598379
• Molecular Formula: C27H19Cl2F3N6O2S3
• Molecular Weight: 683.59 g/mol
• Exact Mass: 682.01
• IUPAC Name: 2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
• SMILES: Cn1c(SCC(=O)Nc2ccc3nc(SCC(=O)Nc4cccc(C(F)(F)F)c4)sc3c2)nnc1-c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C27H19Cl2F3N6O2S3/c1-38-24(18-7-5-15(28)10-19(18)29)36-37-25(38)41-12-22(39)34-17-6-8-20-21(11-17)43-26(35-20)42-13-23(40)33-16-4-2-3-14(9-16)27(30,31)32/h2-11H,12-13H2,1H3,(H,33,40)(H,34,39)
• InChIKey: ODGSEGAMDQJYRK-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.59
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide (CID 124598379) is 2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide.

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

The canonical SMILES for 2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide is Cn1c(SCC(=O)Nc2ccc3nc(SCC(=O)Nc4cccc(C(F)(F)F)c4)sc3c2)nnc1-c1ccc(Cl)cc1Cl.

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

The InChIKey is ODGSEGAMDQJYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl2F3N6O2S3/c1-38-24(18-7-5-15(28)10-19(18)29)36-37-25(38)41-12-22(39)34-17-6-8-20-21(11-17)43-26(35-20)42-13-23(40)33-16-4-2-3-14(9-16)27(30,31)32/h2-11H,12-13H2,1H3,(H,33,40)(H,34,39).

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

2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide has a molecular weight of 683.59 g/mol, XLogP of 7.88, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide is sourced from PubChem (CID 124598379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).