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

C28H37N3O4S2 — CID 135521917

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

[2-[[(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-methylbenzenesulfonate (PubChem CID 135521917) has the molecular formula C28H37N3O4S2 and a molecular weight of 543.76 g/mol. Its IUPAC name is [2-[[(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [2-[[(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-methylbenzenesulfonate
• PubChem CID: 135521917
• Molecular Formula: C28H37N3O4S2
• Molecular Weight: 543.76 g/mol
• Exact Mass: 543.22
• IUPAC Name: [2-[[(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-methylbenzenesulfonate
• SMILES: CCCCCCCCCCC1SC(=NN=Cc2cc(C)ccc2OS(=O)(=O)c2ccc(C)cc2)NC1=O
• InChI: InChI=1S/C28H37N3O4S2/c1-4-5-6-7-8-9-10-11-12-26-27(32)30-28(36-26)31-29-20-23-19-22(3)15-18-25(23)35-37(33,34)24-16-13-21(2)14-17-24/h13-20,26H,4-12H2,1-3H3,(H,30,31,32)
• InChIKey: XHUPJENJZISHBY-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.76
LogP ≤ 5	6.52
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 [2-[[(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-methylbenzenesulfonate?

The IUPAC name of [2-[[(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-methylbenzenesulfonate (CID 135521917) is [2-[[(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-methylbenzenesulfonate.

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

The canonical SMILES for [2-[[(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-methylbenzenesulfonate is CCCCCCCCCCC1SC(=NN=Cc2cc(C)ccc2OS(=O)(=O)c2ccc(C)cc2)NC1=O.

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

The InChIKey is XHUPJENJZISHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O4S2/c1-4-5-6-7-8-9-10-11-12-26-27(32)30-28(36-26)31-29-20-23-19-22(3)15-18-25(23)35-37(33,34)24-16-13-21(2)14-17-24/h13-20,26H,4-12H2,1-3H3,(H,30,31,32).

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

[2-[[(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-methylbenzenesulfonate has a molecular weight of 543.76 g/mol, XLogP of 6.52, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 135521917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).