2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-2-oxo-1,3-benzothiazol-3-yl]acetaldehyde

C19H24N6O4S — CID 57198306

About 2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-2-oxo-1,3-benzothiazol-3-yl]acetaldehyde

2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-2-oxo-1,3-benzothiazol-3-yl]acetaldehyde (PubChem CID 57198306) has the molecular formula C19H24N6O4S and a molecular weight of 432.51 g/mol. Its IUPAC name is 2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-2-oxo-1,3-benzothiazol-3-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-2-oxo-1,3-benzothiazol-3-yl]acetaldehyde
• PubChem CID: 57198306
• Molecular Formula: C19H24N6O4S
• Molecular Weight: 432.51 g/mol
• Exact Mass: 432.16
• IUPAC Name: 2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-2-oxo-1,3-benzothiazol-3-yl]acetaldehyde
• SMILES: CC1NC(=O)NN=C1c1ccc2sc(=O)n(C(C=O)N3CCN(CCO)CC3)c2c1
• InChI: InChI=1S/C19H24N6O4S/c1-12-17(21-22-18(28)20-12)13-2-3-15-14(10-13)25(19(29)30-15)16(11-27)24-6-4-23(5-7-24)8-9-26/h2-3,10-12,16,26H,4-9H2,1H3,(H2,20,22,28)
• InChIKey: OAMYXXFJVMNDMS-UHFFFAOYSA-N
• XLogP: -0.22
• TPSA: 119.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.51
LogP ≤ 5	-0.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-2-oxo-1,3-benzothiazol-3-yl]acetaldehyde?

The IUPAC name of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-2-oxo-1,3-benzothiazol-3-yl]acetaldehyde (CID 57198306) is 2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-2-oxo-1,3-benzothiazol-3-yl]acetaldehyde.

What is the SMILES notation for 2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-2-oxo-1,3-benzothiazol-3-yl]acetaldehyde?

The canonical SMILES for 2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-2-oxo-1,3-benzothiazol-3-yl]acetaldehyde is CC1NC(=O)NN=C1c1ccc2sc(=O)n(C(C=O)N3CCN(CCO)CC3)c2c1.

What is the InChIKey of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-2-oxo-1,3-benzothiazol-3-yl]acetaldehyde?

The InChIKey is OAMYXXFJVMNDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O4S/c1-12-17(21-22-18(28)20-12)13-2-3-15-14(10-13)25(19(29)30-15)16(11-27)24-6-4-23(5-7-24)8-9-26/h2-3,10-12,16,26H,4-9H2,1H3,(H2,20,22,28).

What are the key properties of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-2-oxo-1,3-benzothiazol-3-yl]acetaldehyde?

2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-2-oxo-1,3-benzothiazol-3-yl]acetaldehyde has a molecular weight of 432.51 g/mol, XLogP of -0.22, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-2-oxo-1,3-benzothiazol-3-yl]acetaldehyde is sourced from PubChem (CID 57198306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).