2-ethoxy-4-[[[4-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol

C24H28N4O4S2 — CID 4701491

About 2-ethoxy-4-[[[4-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol

2-ethoxy-4-[[[4-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol (PubChem CID 4701491) has the molecular formula C24H28N4O4S2 and a molecular weight of 500.65 g/mol. Its IUPAC name is 2-ethoxy-4-[[[4-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

• Compound Name: 2-ethoxy-4-[[[4-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
• PubChem CID: 4701491
• Molecular Formula: C24H28N4O4S2
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.16
• IUPAC Name: 2-ethoxy-4-[[[4-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
• SMILES: CCOc1cc(C=NNc2nc(-c3cccc(S(=O)(=O)N4CCC(C)CC4)c3)cs2)ccc1O
• InChI: InChI=1S/C24H28N4O4S2/c1-3-32-23-13-18(7-8-22(23)29)15-25-27-24-26-21(16-33-24)19-5-4-6-20(14-19)34(30,31)28-11-9-17(2)10-12-28/h4-8,13-17,29H,3,9-12H2,1-2H3,(H,26,27)
• InChIKey: PPQUQNLDNHDCRB-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 104.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[[[4-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol?

The IUPAC name of 2-ethoxy-4-[[[4-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol (CID 4701491) is 2-ethoxy-4-[[[4-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol.

What is the SMILES notation for 2-ethoxy-4-[[[4-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol?

The canonical SMILES for 2-ethoxy-4-[[[4-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol is CCOc1cc(C=NNc2nc(-c3cccc(S(=O)(=O)N4CCC(C)CC4)c3)cs2)ccc1O.

What is the InChIKey of 2-ethoxy-4-[[[4-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol?

The InChIKey is PPQUQNLDNHDCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S2/c1-3-32-23-13-18(7-8-22(23)29)15-25-27-24-26-21(16-33-24)19-5-4-6-20(14-19)34(30,31)28-11-9-17(2)10-12-28/h4-8,13-17,29H,3,9-12H2,1-2H3,(H,26,27).

What are the key properties of 2-ethoxy-4-[[[4-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol?

2-ethoxy-4-[[[4-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol has a molecular weight of 500.65 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-4-[[[4-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 4701491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).