[2-iodo-6-methoxy-4-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate

C24H17IN4O9S2 — CID 137063803

About [2-iodo-6-methoxy-4-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate

[2-iodo-6-methoxy-4-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate (PubChem CID 137063803) has the molecular formula C24H17IN4O9S2 and a molecular weight of 696.46 g/mol. Its IUPAC name is [2-iodo-6-methoxy-4-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate.

Molecular Properties

• Compound Name: [2-iodo-6-methoxy-4-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate
• PubChem CID: 137063803
• Molecular Formula: C24H17IN4O9S2
• Molecular Weight: 696.46 g/mol
• Exact Mass: 695.95
• IUPAC Name: [2-iodo-6-methoxy-4-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate
• SMILES: COc1cc(/C=C2/S/C(=N\c3ccc([N+](=O)[O-])cc3C)NC2=O)cc(I)c1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C24H17IN4O9S2/c1-13-9-16(29(33)34)5-8-19(13)26-24-27-23(30)21(39-24)12-14-10-18(25)22(20(11-14)37-2)38-40(35,36)17-6-3-15(4-7-17)28(31)32/h3-12H,1-2H3,(H,26,27,30)/b21-12+
• InChIKey: MOZGPJDZCUZXDX-CIAFOILYSA-N
• XLogP: 5.08
• TPSA: 180.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	696.46
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 [2-iodo-6-methoxy-4-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate?

The IUPAC name of [2-iodo-6-methoxy-4-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate (CID 137063803) is [2-iodo-6-methoxy-4-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate.

What is the SMILES notation for [2-iodo-6-methoxy-4-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate?

The canonical SMILES for [2-iodo-6-methoxy-4-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate is COc1cc(/C=C2/S/C(=N\c3ccc([N+](=O)[O-])cc3C)NC2=O)cc(I)c1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of [2-iodo-6-methoxy-4-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate?

The InChIKey is MOZGPJDZCUZXDX-CIAFOILYSA-N. The full InChI is InChI=1S/C24H17IN4O9S2/c1-13-9-16(29(33)34)5-8-19(13)26-24-27-23(30)21(39-24)12-14-10-18(25)22(20(11-14)37-2)38-40(35,36)17-6-3-15(4-7-17)28(31)32/h3-12H,1-2H3,(H,26,27,30)/b21-12+.

What are the key properties of [2-iodo-6-methoxy-4-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate?

[2-iodo-6-methoxy-4-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate has a molecular weight of 696.46 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-iodo-6-methoxy-4-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate is sourced from PubChem (CID 137063803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).