[2-ethoxy-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate

C24H19N3O7S2 — CID 137020530

About [2-ethoxy-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate

[2-ethoxy-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate (PubChem CID 137020530) has the molecular formula C24H19N3O7S2 and a molecular weight of 525.56 g/mol. Its IUPAC name is [2-ethoxy-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate.

Molecular Properties

• Compound Name: [2-ethoxy-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate
• PubChem CID: 137020530
• Molecular Formula: C24H19N3O7S2
• Molecular Weight: 525.56 g/mol
• Exact Mass: 525.07
• IUPAC Name: [2-ethoxy-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate
• SMILES: CCOc1cc(/C=C2\S/C(=N/c3ccccc3)NC2=O)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C24H19N3O7S2/c1-2-33-21-14-16(15-22-23(28)26-24(35-22)25-17-6-4-3-5-7-17)8-13-20(21)34-36(31,32)19-11-9-18(10-12-19)27(29)30/h3-15H,2H2,1H3,(H,25,26,28)/b22-15-
• InChIKey: VVJPEUXCWLDVOU-JCMHNJIXSA-N
• XLogP: 4.65
• TPSA: 137.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.56
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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-ethoxy-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate?

The IUPAC name of [2-ethoxy-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate (CID 137020530) is [2-ethoxy-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate.

What is the SMILES notation for [2-ethoxy-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate?

The canonical SMILES for [2-ethoxy-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate is CCOc1cc(/C=C2\S/C(=N/c3ccccc3)NC2=O)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of [2-ethoxy-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate?

The InChIKey is VVJPEUXCWLDVOU-JCMHNJIXSA-N. The full InChI is InChI=1S/C24H19N3O7S2/c1-2-33-21-14-16(15-22-23(28)26-24(35-22)25-17-6-4-3-5-7-17)8-13-20(21)34-36(31,32)19-11-9-18(10-12-19)27(29)30/h3-15H,2H2,1H3,(H,25,26,28)/b22-15-.

What are the key properties of [2-ethoxy-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate?

[2-ethoxy-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate has a molecular weight of 525.56 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-ethoxy-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate is sourced from PubChem (CID 137020530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).