[4-[(E)-[2-(2-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenyl] 4-nitrobenzenesulfonate

C24H17BrIN3O7S2 — CID 137063054

About [4-[(E)-[2-(2-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenyl] 4-nitrobenzenesulfonate

[4-[(E)-[2-(2-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenyl] 4-nitrobenzenesulfonate (PubChem CID 137063054) has the molecular formula C24H17BrIN3O7S2 and a molecular weight of 730.36 g/mol. Its IUPAC name is [4-[(E)-[2-(2-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenyl] 4-nitrobenzenesulfonate.

Molecular Properties

• Compound Name: [4-[(E)-[2-(2-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenyl] 4-nitrobenzenesulfonate
• PubChem CID: 137063054
• Molecular Formula: C24H17BrIN3O7S2
• Molecular Weight: 730.36 g/mol
• Exact Mass: 728.87
• IUPAC Name: [4-[(E)-[2-(2-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenyl] 4-nitrobenzenesulfonate
• SMILES: CCOc1cc(/C=C2/S/C(=N\c3ccccc3Br)NC2=O)cc(I)c1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C24H17BrIN3O7S2/c1-2-35-20-12-14(13-21-23(30)28-24(37-21)27-19-6-4-3-5-17(19)25)11-18(26)22(20)36-38(33,34)16-9-7-15(8-10-16)29(31)32/h3-13H,2H2,1H3,(H,27,28,30)/b21-13+
• InChIKey: LOKYLLRHMNVSMQ-FYJGNVAPSA-N
• XLogP: 6.02
• TPSA: 137.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.36
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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'}

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[2-(2-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenyl] 4-nitrobenzenesulfonate?

The IUPAC name of [4-[(E)-[2-(2-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenyl] 4-nitrobenzenesulfonate (CID 137063054) is [4-[(E)-[2-(2-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenyl] 4-nitrobenzenesulfonate.

What is the SMILES notation for [4-[(E)-[2-(2-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenyl] 4-nitrobenzenesulfonate?

The canonical SMILES for [4-[(E)-[2-(2-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenyl] 4-nitrobenzenesulfonate is CCOc1cc(/C=C2/S/C(=N\c3ccccc3Br)NC2=O)cc(I)c1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of [4-[(E)-[2-(2-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenyl] 4-nitrobenzenesulfonate?

The InChIKey is LOKYLLRHMNVSMQ-FYJGNVAPSA-N. The full InChI is InChI=1S/C24H17BrIN3O7S2/c1-2-35-20-12-14(13-21-23(30)28-24(37-21)27-19-6-4-3-5-17(19)25)11-18(26)22(20)36-38(33,34)16-9-7-15(8-10-16)29(31)32/h3-13H,2H2,1H3,(H,27,28,30)/b21-13+.

What are the key properties of [4-[(E)-[2-(2-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenyl] 4-nitrobenzenesulfonate?

[4-[(E)-[2-(2-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenyl] 4-nitrobenzenesulfonate has a molecular weight of 730.36 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-[2-(2-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenyl] 4-nitrobenzenesulfonate is sourced from PubChem (CID 137063054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).