2-[2-methoxy-4-[(E)-[1-(2-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide

C27H25N3O6S — CID 19546981

About 2-[2-methoxy-4-[(E)-[1-(2-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide

2-[2-methoxy-4-[(E)-[1-(2-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide (PubChem CID 19546981) has the molecular formula C27H25N3O6S and a molecular weight of 519.58 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(E)-[1-(2-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-methoxy-4-[(E)-[1-(2-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
• PubChem CID: 19546981
• Molecular Formula: C27H25N3O6S
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.15
• IUPAC Name: 2-[2-methoxy-4-[(E)-[1-(2-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
• SMILES: COc1ccccc1NC(=O)COc1ccc(/C=C2/NC(=S)N(c3ccccc3OC)C2=O)cc1OC
• InChI: InChI=1S/C27H25N3O6S/c1-33-21-10-6-4-8-18(21)28-25(31)16-36-23-13-12-17(15-24(23)35-3)14-19-26(32)30(27(37)29-19)20-9-5-7-11-22(20)34-2/h4-15H,16H2,1-3H3,(H,28,31)(H,29,37)/b19-14+
• InChIKey: HZUKISZQRAFOMZ-XMHGGMMESA-N
• XLogP: 3.99
• TPSA: 98.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-methoxy-4-[(E)-[1-(2-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide?

The IUPAC name of 2-[2-methoxy-4-[(E)-[1-(2-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide (CID 19546981) is 2-[2-methoxy-4-[(E)-[1-(2-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[2-methoxy-4-[(E)-[1-(2-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide?

The canonical SMILES for 2-[2-methoxy-4-[(E)-[1-(2-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)COc1ccc(/C=C2/NC(=S)N(c3ccccc3OC)C2=O)cc1OC.

What is the InChIKey of 2-[2-methoxy-4-[(E)-[1-(2-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide?

The InChIKey is HZUKISZQRAFOMZ-XMHGGMMESA-N. The full InChI is InChI=1S/C27H25N3O6S/c1-33-21-10-6-4-8-18(21)28-25(31)16-36-23-13-12-17(15-24(23)35-3)14-19-26(32)30(27(37)29-19)20-9-5-7-11-22(20)34-2/h4-15H,16H2,1-3H3,(H,28,31)(H,29,37)/b19-14+.

What are the key properties of 2-[2-methoxy-4-[(E)-[1-(2-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide?

2-[2-methoxy-4-[(E)-[1-(2-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide has a molecular weight of 519.58 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methoxy-4-[(E)-[1-(2-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 19546981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).