2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]-N-(2-hydroxyethyl)acetamide

C21H18Cl2N6O3S — CID 44548474

About 2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]-N-(2-hydroxyethyl)acetamide

2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]-N-(2-hydroxyethyl)acetamide (PubChem CID 44548474) has the molecular formula C21H18Cl2N6O3S and a molecular weight of 505.39 g/mol. Its IUPAC name is 2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

• Compound Name: 2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]-N-(2-hydroxyethyl)acetamide
• PubChem CID: 44548474
• Molecular Formula: C21H18Cl2N6O3S
• Molecular Weight: 505.39 g/mol
• Exact Mass: 504.05
• IUPAC Name: 2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]-N-(2-hydroxyethyl)acetamide
• SMILES: O=C(COc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1)NCCO
• InChI: InChI=1S/C21H18Cl2N6O3S/c22-13-2-1-3-14(23)20(13)16-9-26-29-21(28-16)25-10-19-27-15-8-12(4-5-17(15)33-19)32-11-18(31)24-6-7-30/h1-5,8-9,30H,6-7,10-11H2,(H,24,31)(H,25,28,29)
• InChIKey: RJTYENYLOGJRJE-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 122.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.39
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]-N-(2-hydroxyethyl)acetamide?

The IUPAC name of 2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]-N-(2-hydroxyethyl)acetamide (CID 44548474) is 2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]-N-(2-hydroxyethyl)acetamide.

What is the SMILES notation for 2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]-N-(2-hydroxyethyl)acetamide?

The canonical SMILES for 2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]-N-(2-hydroxyethyl)acetamide is O=C(COc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1)NCCO.

What is the InChIKey of 2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]-N-(2-hydroxyethyl)acetamide?

The InChIKey is RJTYENYLOGJRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N6O3S/c22-13-2-1-3-14(23)20(13)16-9-26-29-21(28-16)25-10-19-27-15-8-12(4-5-17(15)33-19)32-11-18(31)24-6-7-30/h1-5,8-9,30H,6-7,10-11H2,(H,24,31)(H,25,28,29).

What are the key properties of 2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]-N-(2-hydroxyethyl)acetamide?

2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]-N-(2-hydroxyethyl)acetamide has a molecular weight of 505.39 g/mol, XLogP of 3.55, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 44548474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).