[2-methoxy-4-[[(E)-(4-oxo-5-tetradecyl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2-methyl-5-nitrobenzenesulfonate

C32H44N4O7S2 — CID 135881841

About [2-methoxy-4-[[(E)-(4-oxo-5-tetradecyl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2-methyl-5-nitrobenzenesulfonate

[2-methoxy-4-[[(E)-(4-oxo-5-tetradecyl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2-methyl-5-nitrobenzenesulfonate (PubChem CID 135881841) has the molecular formula C32H44N4O7S2 and a molecular weight of 660.86 g/mol. Its IUPAC name is [2-methoxy-4-[[(E)-(4-oxo-5-tetradecyl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2-methyl-5-nitrobenzenesulfonate.

Molecular Properties

• Compound Name: [2-methoxy-4-[[(E)-(4-oxo-5-tetradecyl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2-methyl-5-nitrobenzenesulfonate
• PubChem CID: 135881841
• Molecular Formula: C32H44N4O7S2
• Molecular Weight: 660.86 g/mol
• Exact Mass: 660.27
• IUPAC Name: [2-methoxy-4-[[(E)-(4-oxo-5-tetradecyl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2-methyl-5-nitrobenzenesulfonate
• SMILES: CCCCCCCCCCCCCCC1S/C(=N/N=Cc2ccc(OS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c(OC)c2)NC1=O
• InChI: InChI=1S/C32H44N4O7S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-29-31(37)34-32(44-29)35-33-23-25-18-20-27(28(21-25)42-3)43-45(40,41)30-22-26(36(38)39)19-17-24(30)2/h17-23,29H,4-16H2,1-3H3,(H,34,35,37)
• InChIKey: NSWGQGDFGUKFEA-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 149.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.86
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-methoxy-4-[[(E)-(4-oxo-5-tetradecyl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2-methyl-5-nitrobenzenesulfonate?

The IUPAC name of [2-methoxy-4-[[(E)-(4-oxo-5-tetradecyl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2-methyl-5-nitrobenzenesulfonate (CID 135881841) is [2-methoxy-4-[[(E)-(4-oxo-5-tetradecyl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2-methyl-5-nitrobenzenesulfonate.

What is the SMILES notation for [2-methoxy-4-[[(E)-(4-oxo-5-tetradecyl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2-methyl-5-nitrobenzenesulfonate?

The canonical SMILES for [2-methoxy-4-[[(E)-(4-oxo-5-tetradecyl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2-methyl-5-nitrobenzenesulfonate is CCCCCCCCCCCCCCC1S/C(=N/N=Cc2ccc(OS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c(OC)c2)NC1=O.

What is the InChIKey of [2-methoxy-4-[[(E)-(4-oxo-5-tetradecyl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2-methyl-5-nitrobenzenesulfonate?

The InChIKey is NSWGQGDFGUKFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N4O7S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-29-31(37)34-32(44-29)35-33-23-25-18-20-27(28(21-25)42-3)43-45(40,41)30-22-26(36(38)39)19-17-24(30)2/h17-23,29H,4-16H2,1-3H3,(H,34,35,37).

What are the key properties of [2-methoxy-4-[[(E)-(4-oxo-5-tetradecyl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2-methyl-5-nitrobenzenesulfonate?

[2-methoxy-4-[[(E)-(4-oxo-5-tetradecyl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2-methyl-5-nitrobenzenesulfonate has a molecular weight of 660.86 g/mol, XLogP of 7.69, 20 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-[[(E)-(4-oxo-5-tetradecyl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2-methyl-5-nitrobenzenesulfonate is sourced from PubChem (CID 135881841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).