2-[[4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzonitrile

C27H21I2N3O3S — CID 126248479

About 2-[[4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzonitrile

2-[[4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzonitrile (PubChem CID 126248479) has the molecular formula C27H21I2N3O3S and a molecular weight of 721.36 g/mol. Its IUPAC name is 2-[[4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzonitrile
• PubChem CID: 126248479
• Molecular Formula: C27H21I2N3O3S
• Molecular Weight: 721.36 g/mol
• Exact Mass: 720.94
• IUPAC Name: 2-[[4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzonitrile
• SMILES: CCN1C(=O)/C(=C\c2cc(I)c(OCc3ccccc3C#N)c(I)c2)S/C1=N\c1ccc(OC)cc1
• InChI: InChI=1S/C27H21I2N3O3S/c1-3-32-26(33)24(36-27(32)31-20-8-10-21(34-2)11-9-20)14-17-12-22(28)25(23(29)13-17)35-16-19-7-5-4-6-18(19)15-30/h4-14H,3,16H2,1-2H3/b24-14+,31-27-
• InChIKey: QJICECJULLMQTN-RGUTVWLXSA-N
• XLogP: 6.98
• TPSA: 74.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.36
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzonitrile (CID 126248479) is 2-[[4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzonitrile is CCN1C(=O)/C(=C\c2cc(I)c(OCc3ccccc3C#N)c(I)c2)S/C1=N\c1ccc(OC)cc1.

What is the InChIKey of 2-[[4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzonitrile?

The InChIKey is QJICECJULLMQTN-RGUTVWLXSA-N. The full InChI is InChI=1S/C27H21I2N3O3S/c1-3-32-26(33)24(36-27(32)31-20-8-10-21(34-2)11-9-20)14-17-12-22(28)25(23(29)13-17)35-16-19-7-5-4-6-18(19)15-30/h4-14H,3,16H2,1-2H3/b24-14+,31-27-.

What are the key properties of 2-[[4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzonitrile?

2-[[4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzonitrile has a molecular weight of 721.36 g/mol, XLogP of 6.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzonitrile is sourced from PubChem (CID 126248479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).