4-[[[4-[3-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol

C24H28N4O4S2 — CID 4701496

About 4-[[[4-[3-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol

4-[[[4-[3-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol (PubChem CID 4701496) has the molecular formula C24H28N4O4S2 and a molecular weight of 500.65 g/mol. Its IUPAC name is 4-[[[4-[3-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol.

Molecular Properties

• Compound Name: 4-[[[4-[3-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol
• PubChem CID: 4701496
• Molecular Formula: C24H28N4O4S2
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.16
• IUPAC Name: 4-[[[4-[3-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol
• SMILES: CCOc1cc(C=NNc2nc(-c3cccc(S(=O)(=O)N4CCCCCC4)c3)cs2)ccc1O
• InChI: InChI=1S/C24H28N4O4S2/c1-2-32-23-14-18(10-11-22(23)29)16-25-27-24-26-21(17-33-24)19-8-7-9-20(15-19)34(30,31)28-12-5-3-4-6-13-28/h7-11,14-17,29H,2-6,12-13H2,1H3,(H,26,27)
• InChIKey: FVSKYPPSPAQDMJ-UHFFFAOYSA-N
• XLogP: 4.93
• 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	4.93
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 4-[[[4-[3-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol?

The IUPAC name of 4-[[[4-[3-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol (CID 4701496) is 4-[[[4-[3-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol.

What is the SMILES notation for 4-[[[4-[3-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol?

The canonical SMILES for 4-[[[4-[3-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol is CCOc1cc(C=NNc2nc(-c3cccc(S(=O)(=O)N4CCCCCC4)c3)cs2)ccc1O.

What is the InChIKey of 4-[[[4-[3-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol?

The InChIKey is FVSKYPPSPAQDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S2/c1-2-32-23-14-18(10-11-22(23)29)16-25-27-24-26-21(17-33-24)19-8-7-9-20(15-19)34(30,31)28-12-5-3-4-6-13-28/h7-11,14-17,29H,2-6,12-13H2,1H3,(H,26,27).

What are the key properties of 4-[[[4-[3-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol?

4-[[[4-[3-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol has a molecular weight of 500.65 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[4-[3-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol is sourced from PubChem (CID 4701496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).