2-(2-hydroxyethylamino)ethanol;6-methyl-2-[4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)diazenyl]phenyl]-1,3-benzothiazole-7-sulfonic acid

C22H26N6O6S2 — CID 71301117

About 2-(2-hydroxyethylamino)ethanol;6-methyl-2-[4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)diazenyl]phenyl]-1,3-benzothiazole-7-sulfonic acid

2-(2-hydroxyethylamino)ethanol;6-methyl-2-[4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)diazenyl]phenyl]-1,3-benzothiazole-7-sulfonic acid (PubChem CID 71301117) has the molecular formula C22H26N6O6S2 and a molecular weight of 534.62 g/mol. Its IUPAC name is 2-(2-hydroxyethylamino)ethanol;6-methyl-2-[4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)diazenyl]phenyl]-1,3-benzothiazole-7-sulfonic acid.

Molecular Properties

• Compound Name: 2-(2-hydroxyethylamino)ethanol;6-methyl-2-[4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)diazenyl]phenyl]-1,3-benzothiazole-7-sulfonic acid
• PubChem CID: 71301117
• Molecular Formula: C22H26N6O6S2
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.14
• IUPAC Name: 2-(2-hydroxyethylamino)ethanol;6-methyl-2-[4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)diazenyl]phenyl]-1,3-benzothiazole-7-sulfonic acid
• SMILES: CC1=NNC(=O)C1/N=N/c1ccc(-c2nc3ccc(C)c(S(=O)(=O)O)c3s2)cc1.OCCNCCO
• InChI: InChI=1S/C18H15N5O4S2.C4H11NO2/c1-9-3-8-13-15(16(9)29(25,26)27)28-18(19-13)11-4-6-12(7-5-11)21-22-14-10(2)20-23-17(14)24;6-3-1-5-2-4-7/h3-8,14H,1-2H3,(H,23,24)(H,25,26,27);5-7H,1-4H2/b22-21+
• InChIKey: KOGFGEQMPNELOF-QUABFQRHSA-N
• XLogP: 2.04
• TPSA: 185.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethylamino)ethanol;6-methyl-2-[4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)diazenyl]phenyl]-1,3-benzothiazole-7-sulfonic acid?

The IUPAC name of 2-(2-hydroxyethylamino)ethanol;6-methyl-2-[4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)diazenyl]phenyl]-1,3-benzothiazole-7-sulfonic acid (CID 71301117) is 2-(2-hydroxyethylamino)ethanol;6-methyl-2-[4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)diazenyl]phenyl]-1,3-benzothiazole-7-sulfonic acid.

What is the SMILES notation for 2-(2-hydroxyethylamino)ethanol;6-methyl-2-[4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)diazenyl]phenyl]-1,3-benzothiazole-7-sulfonic acid?

The canonical SMILES for 2-(2-hydroxyethylamino)ethanol;6-methyl-2-[4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)diazenyl]phenyl]-1,3-benzothiazole-7-sulfonic acid is CC1=NNC(=O)C1/N=N/c1ccc(-c2nc3ccc(C)c(S(=O)(=O)O)c3s2)cc1.OCCNCCO.

What is the InChIKey of 2-(2-hydroxyethylamino)ethanol;6-methyl-2-[4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)diazenyl]phenyl]-1,3-benzothiazole-7-sulfonic acid?

The InChIKey is KOGFGEQMPNELOF-QUABFQRHSA-N. The full InChI is InChI=1S/C18H15N5O4S2.C4H11NO2/c1-9-3-8-13-15(16(9)29(25,26)27)28-18(19-13)11-4-6-12(7-5-11)21-22-14-10(2)20-23-17(14)24;6-3-1-5-2-4-7/h3-8,14H,1-2H3,(H,23,24)(H,25,26,27);5-7H,1-4H2/b22-21+;.

What are the key properties of 2-(2-hydroxyethylamino)ethanol;6-methyl-2-[4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)diazenyl]phenyl]-1,3-benzothiazole-7-sulfonic acid?

2-(2-hydroxyethylamino)ethanol;6-methyl-2-[4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)diazenyl]phenyl]-1,3-benzothiazole-7-sulfonic acid has a molecular weight of 534.62 g/mol, XLogP of 2.04, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-hydroxyethylamino)ethanol;6-methyl-2-[4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)diazenyl]phenyl]-1,3-benzothiazole-7-sulfonic acid is sourced from PubChem (CID 71301117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).