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

C30H23IN2O5S2 — CID 126085491

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

[2-iodo-6-methoxy-4-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 126085491) has the molecular formula C30H23IN2O5S2 and a molecular weight of 682.56 g/mol. Its IUPAC name is [2-iodo-6-methoxy-4-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [2-iodo-6-methoxy-4-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
• PubChem CID: 126085491
• Molecular Formula: C30H23IN2O5S2
• Molecular Weight: 682.56 g/mol
• Exact Mass: 682.01
• IUPAC Name: [2-iodo-6-methoxy-4-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
• SMILES: COc1cc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc(I)c1OS(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C30H23IN2O5S2/c1-20-13-15-24(16-14-20)40(35,36)38-28-25(31)17-21(18-26(28)37-2)19-27-29(34)33(23-11-7-4-8-12-23)30(39-27)32-22-9-5-3-6-10-22/h3-19H,1-2H3/b27-19+,32-30-
• InChIKey: KMVDFXLDZRHTRP-RLEBBJDLSA-N
• XLogP: 7.18
• TPSA: 85.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.56
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-iodo-6-methoxy-4-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate?

The IUPAC name of [2-iodo-6-methoxy-4-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate (CID 126085491) is [2-iodo-6-methoxy-4-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate.

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

The canonical SMILES for [2-iodo-6-methoxy-4-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate is COc1cc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc(I)c1OS(=O)(=O)c1ccc(C)cc1.

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

The InChIKey is KMVDFXLDZRHTRP-RLEBBJDLSA-N. The full InChI is InChI=1S/C30H23IN2O5S2/c1-20-13-15-24(16-14-20)40(35,36)38-28-25(31)17-21(18-26(28)37-2)19-27-29(34)33(23-11-7-4-8-12-23)30(39-27)32-22-9-5-3-6-10-22/h3-19H,1-2H3/b27-19+,32-30-.

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

[2-iodo-6-methoxy-4-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 682.56 g/mol, XLogP of 7.18, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-iodo-6-methoxy-4-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 126085491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).