[3-[(Z)-[(Z)-[(5S)-5-hexadecyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate

C34H49N3O4S2 — CID 136911824

About [3-[(Z)-[(Z)-[(5S)-5-hexadecyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate

[3-[(Z)-[(Z)-[(5S)-5-hexadecyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate (PubChem CID 136911824) has the molecular formula C34H49N3O4S2 and a molecular weight of 627.92 g/mol. Its IUPAC name is [3-[(Z)-[(Z)-[(5S)-5-hexadecyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate.

Molecular Properties

• Compound Name: [3-[(Z)-[(Z)-[(5S)-5-hexadecyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate
• PubChem CID: 136911824
• Molecular Formula: C34H49N3O4S2
• Molecular Weight: 627.92 g/mol
• Exact Mass: 627.32
• IUPAC Name: [3-[(Z)-[(Z)-[(5S)-5-hexadecyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate
• SMILES: CCCCCCCCCCCCCCCC[C@@H]1S/C(=N\N=C/c2cccc(OS(=O)(=O)c3cc(C)ccc3C)c2)NC1=O
• InChI: InChI=1S/C34H49N3O4S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-31-33(38)36-34(42-31)37-35-26-29-19-18-20-30(25-29)41-43(39,40)32-24-27(2)22-23-28(32)3/h18-20,22-26,31H,4-17,21H2,1-3H3,(H,36,37,38)/b35-26-/t31-/m0/s1
• InChIKey: OIZCGIIFBSLQOA-PFZZAIHTSA-N
• XLogP: 8.86
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.92
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-[(Z)-[(5S)-5-hexadecyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate?

The IUPAC name of [3-[(Z)-[(Z)-[(5S)-5-hexadecyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate (CID 136911824) is [3-[(Z)-[(Z)-[(5S)-5-hexadecyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate.

What is the SMILES notation for [3-[(Z)-[(Z)-[(5S)-5-hexadecyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate?

The canonical SMILES for [3-[(Z)-[(Z)-[(5S)-5-hexadecyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate is CCCCCCCCCCCCCCCC[C@@H]1S/C(=N\N=C/c2cccc(OS(=O)(=O)c3cc(C)ccc3C)c2)NC1=O.

What is the InChIKey of [3-[(Z)-[(Z)-[(5S)-5-hexadecyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate?

The InChIKey is OIZCGIIFBSLQOA-PFZZAIHTSA-N. The full InChI is InChI=1S/C34H49N3O4S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-31-33(38)36-34(42-31)37-35-26-29-19-18-20-30(25-29)41-43(39,40)32-24-27(2)22-23-28(32)3/h18-20,22-26,31H,4-17,21H2,1-3H3,(H,36,37,38)/b35-26-/t31-/m0/s1.

What are the key properties of [3-[(Z)-[(Z)-[(5S)-5-hexadecyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate?

[3-[(Z)-[(Z)-[(5S)-5-hexadecyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate has a molecular weight of 627.92 g/mol, XLogP of 8.86, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(Z)-[(Z)-[(5S)-5-hexadecyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate is sourced from PubChem (CID 136911824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).