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

C19H14Cl2N6O3S — CID 71583372

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

2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]-N-hydroxyacetamide (PubChem CID 71583372) has the molecular formula C19H14Cl2N6O3S and a molecular weight of 477.33 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]-N-hydroxyacetamide.

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-hydroxyacetamide
• PubChem CID: 71583372
• Molecular Formula: C19H14Cl2N6O3S
• Molecular Weight: 477.33 g/mol
• Exact Mass: 476.02
• IUPAC Name: 2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]-N-hydroxyacetamide
• SMILES: O=C(COc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1)NO
• InChI: InChI=1S/C19H14Cl2N6O3S/c20-11-2-1-3-12(21)18(11)14-7-23-26-19(25-14)22-8-17-24-13-6-10(4-5-15(13)31-17)30-9-16(28)27-29/h1-7,29H,8-9H2,(H,27,28)(H,22,25,26)
• InChIKey: XDCISJPAQYGUPS-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 122.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.33
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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-hydroxyacetamide?

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-hydroxyacetamide (CID 71583372) is 2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]-N-hydroxyacetamide.

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-hydroxyacetamide?

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-hydroxyacetamide is O=C(COc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1)NO.

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-hydroxyacetamide?

The InChIKey is XDCISJPAQYGUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N6O3S/c20-11-2-1-3-12(21)18(11)14-7-23-26-19(25-14)22-8-17-24-13-6-10(4-5-15(13)31-17)30-9-16(28)27-29/h1-7,29H,8-9H2,(H,27,28)(H,22,25,26).

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-hydroxyacetamide?

2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]-N-hydroxyacetamide has a molecular weight of 477.33 g/mol, XLogP of 3.95, 7 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-hydroxyacetamide is sourced from PubChem (CID 71583372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).