[4-[(Z)-[(Z)-[(5R)-5-decyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate

C27H35N3O4S2 — CID 136911566

About [4-[(Z)-[(Z)-[(5R)-5-decyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate

[4-[(Z)-[(Z)-[(5R)-5-decyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 136911566) has the molecular formula C27H35N3O4S2 and a molecular weight of 529.73 g/mol. Its IUPAC name is [4-[(Z)-[(Z)-[(5R)-5-decyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [4-[(Z)-[(Z)-[(5R)-5-decyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
• PubChem CID: 136911566
• Molecular Formula: C27H35N3O4S2
• Molecular Weight: 529.73 g/mol
• Exact Mass: 529.21
• IUPAC Name: [4-[(Z)-[(Z)-[(5R)-5-decyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
• SMILES: CCCCCCCCCC[C@H]1S/C(=N\N=C/c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)NC1=O
• InChI: InChI=1S/C27H35N3O4S2/c1-3-4-5-6-7-8-9-10-11-25-26(31)29-27(35-25)30-28-20-22-14-16-23(17-15-22)34-36(32,33)24-18-12-21(2)13-19-24/h12-20,25H,3-11H2,1-2H3,(H,29,30,31)/b28-20-/t25-/m1/s1
• InChIKey: HAJKSKCDZIVCMR-AFXLCRDISA-N
• XLogP: 6.22
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.73
LogP ≤ 5	6.22
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 [4-[(Z)-[(Z)-[(5R)-5-decyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?

The IUPAC name of [4-[(Z)-[(Z)-[(5R)-5-decyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate (CID 136911566) is [4-[(Z)-[(Z)-[(5R)-5-decyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate.

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

The canonical SMILES for [4-[(Z)-[(Z)-[(5R)-5-decyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate is CCCCCCCCCC[C@H]1S/C(=N\N=C/c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)NC1=O.

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

The InChIKey is HAJKSKCDZIVCMR-AFXLCRDISA-N. The full InChI is InChI=1S/C27H35N3O4S2/c1-3-4-5-6-7-8-9-10-11-25-26(31)29-27(35-25)30-28-20-22-14-16-23(17-15-22)34-36(32,33)24-18-12-21(2)13-19-24/h12-20,25H,3-11H2,1-2H3,(H,29,30,31)/b28-20-/t25-/m1/s1.

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

[4-[(Z)-[(Z)-[(5R)-5-decyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 529.73 g/mol, XLogP of 6.22, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[(Z)-[(5R)-5-decyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 136911566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).