4-[(E)-[[4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol

C30H32N4O4S2 — CID 135585604

About 4-[(E)-[[4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol

4-[(E)-[[4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol (PubChem CID 135585604) has the molecular formula C30H32N4O4S2 and a molecular weight of 576.74 g/mol. Its IUPAC name is 4-[(E)-[[4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol.

Molecular Properties

• Compound Name: 4-[(E)-[[4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol
• PubChem CID: 135585604
• Molecular Formula: C30H32N4O4S2
• Molecular Weight: 576.74 g/mol
• Exact Mass: 576.19
• IUPAC Name: 4-[(E)-[[4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol
• SMILES: CCOc1cc(/C=N/Nc2nc(-c3ccc(S(=O)(=O)N4CCC(Cc5ccccc5)CC4)cc3)cs2)ccc1O
• InChI: InChI=1S/C30H32N4O4S2/c1-2-38-29-19-24(8-13-28(29)35)20-31-33-30-32-27(21-39-30)25-9-11-26(12-10-25)40(36,37)34-16-14-23(15-17-34)18-22-6-4-3-5-7-22/h3-13,19-21,23,35H,2,14-18H2,1H3,(H,32,33)/b31-20+
• InChIKey: WAJNVTXZTZVTSU-AJBULDERSA-N
• XLogP: 6.00
• TPSA: 104.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.74
LogP ≤ 5	6.00
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-[(E)-[[4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol?

The IUPAC name of 4-[(E)-[[4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol (CID 135585604) is 4-[(E)-[[4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol.

What is the SMILES notation for 4-[(E)-[[4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol?

The canonical SMILES for 4-[(E)-[[4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol is CCOc1cc(/C=N/Nc2nc(-c3ccc(S(=O)(=O)N4CCC(Cc5ccccc5)CC4)cc3)cs2)ccc1O.

What is the InChIKey of 4-[(E)-[[4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol?

The InChIKey is WAJNVTXZTZVTSU-AJBULDERSA-N. The full InChI is InChI=1S/C30H32N4O4S2/c1-2-38-29-19-24(8-13-28(29)35)20-31-33-30-32-27(21-39-30)25-9-11-26(12-10-25)40(36,37)34-16-14-23(15-17-34)18-22-6-4-3-5-7-22/h3-13,19-21,23,35H,2,14-18H2,1H3,(H,32,33)/b31-20+.

What are the key properties of 4-[(E)-[[4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol?

4-[(E)-[[4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol has a molecular weight of 576.74 g/mol, XLogP of 6.00, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-[[4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol is sourced from PubChem (CID 135585604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).