2-[[4-[(Z)-[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile

C28H24IN3O4S — CID 126038492

About 2-[[4-[(Z)-[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile

2-[[4-[(Z)-[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile (PubChem CID 126038492) has the molecular formula C28H24IN3O4S and a molecular weight of 625.49 g/mol. Its IUPAC name is 2-[[4-[(Z)-[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[4-[(Z)-[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
• PubChem CID: 126038492
• Molecular Formula: C28H24IN3O4S
• Molecular Weight: 625.49 g/mol
• Exact Mass: 625.05
• IUPAC Name: 2-[[4-[(Z)-[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
• SMILES: CCOc1ccc(N2C(=O)/C(=C/c3cc(I)c(OCc4ccccc4C#N)c(OC)c3)N(C)C2=S)cc1
• InChI: InChI=1S/C28H24IN3O4S/c1-4-35-22-11-9-21(10-12-22)32-27(33)24(31(2)28(32)37)14-18-13-23(29)26(25(15-18)34-3)36-17-20-8-6-5-7-19(20)16-30/h5-15H,4,17H2,1-3H3/b24-14-
• InChIKey: IPMQCVZHKPCNBO-OYKKKHCWSA-N
• XLogP: 5.75
• TPSA: 75.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.49
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(Z)-[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[4-[(Z)-[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile (CID 126038492) is 2-[[4-[(Z)-[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[4-[(Z)-[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[4-[(Z)-[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile is CCOc1ccc(N2C(=O)/C(=C/c3cc(I)c(OCc4ccccc4C#N)c(OC)c3)N(C)C2=S)cc1.

What is the InChIKey of 2-[[4-[(Z)-[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile?

The InChIKey is IPMQCVZHKPCNBO-OYKKKHCWSA-N. The full InChI is InChI=1S/C28H24IN3O4S/c1-4-35-22-11-9-21(10-12-22)32-27(33)24(31(2)28(32)37)14-18-13-23(29)26(25(15-18)34-3)36-17-20-8-6-5-7-19(20)16-30/h5-15H,4,17H2,1-3H3/b24-14-.

What are the key properties of 2-[[4-[(Z)-[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile?

2-[[4-[(Z)-[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile has a molecular weight of 625.49 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(Z)-[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 126038492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).