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

C19H14Cl2N6O2S — CID 44609736

IUPAC2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]acetamide
SMILESNC(=O)COc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1
InChIInChI=1S/C19H14Cl2N6O2S/c20-11-2-1-3-12(21)18(11)14-7-24-27-19(26-14)23-8-17-25-13-6-10(29-9-16(22)28)4-5-15(13)30-17/h1-7H,8-9H2,(H2,22,28)(H,23,26,27)
InChIKeyBBYDXBSTAHMZIF-UHFFFAOYSA-N
MW461.33 g/mol
LogP3.93
Rot. Bonds7

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

2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]acetamide (PubChem CID 44609736) has the molecular formula C19H14Cl2N6O2S and a molecular weight of 461.33 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]acetamide.

Molecular Properties

Compound Name2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]acetamide
PubChem CID44609736
Molecular FormulaC19H14Cl2N6O2S
Molecular Weight461.33 g/mol
Exact Mass460.03
IUPAC Name2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]acetamide
SMILESNC(=O)COc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1
InChIInChI=1S/C19H14Cl2N6O2S/c20-11-2-1-3-12(21)18(11)14-7-24-27-19(26-14)23-8-17-25-13-6-10(29-9-16(22)28)4-5-15(13)30-17/h1-7H,8-9H2,(H2,22,28)(H,23,26,27)
InChIKeyBBYDXBSTAHMZIF-UHFFFAOYSA-N
XLogP3.93
TPSA115.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.33
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]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]acetamide (CID 44609736) is 2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]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]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]acetamide is NC(=O)COc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1.
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]acetamide?
The InChIKey is BBYDXBSTAHMZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N6O2S/c20-11-2-1-3-12(21)18(11)14-7-24-27-19(26-14)23-8-17-25-13-6-10(29-9-16(22)28)4-5-15(13)30-17/h1-7H,8-9H2,(H2,22,28)(H,23,26,27).
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]acetamide?
2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]acetamide has a molecular weight of 461.33 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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]acetamide is sourced from PubChem (CID 44609736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).