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

C27H29N5O5S — CID 19289907

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

2-[2-ethoxy-4-[(E)-[1-[(1-ethylpyrazol-4-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide (PubChem CID 19289907) has the molecular formula C27H29N5O5S and a molecular weight of 535.63 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(E)-[1-[(1-ethylpyrazol-4-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-ethoxy-4-[(E)-[1-[(1-ethylpyrazol-4-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
• PubChem CID: 19289907
• Molecular Formula: C27H29N5O5S
• Molecular Weight: 535.63 g/mol
• Exact Mass: 535.19
• IUPAC Name: 2-[2-ethoxy-4-[(E)-[1-[(1-ethylpyrazol-4-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
• SMILES: CCOc1cc(/C=C2/NC(=S)N(Cc3cnn(CC)c3)C2=O)ccc1OCC(=O)Nc1ccccc1OC
• InChI: InChI=1S/C27H29N5O5S/c1-4-31-15-19(14-28-31)16-32-26(34)21(30-27(32)38)12-18-10-11-23(24(13-18)36-5-2)37-17-25(33)29-20-8-6-7-9-22(20)35-3/h6-15H,4-5,16-17H2,1-3H3,(H,29,33)(H,30,38)/b21-12+
• InChIKey: UJPSGCAYNYNAQF-CIAFOILYSA-N
• XLogP: 3.59
• TPSA: 106.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.63
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-ethoxy-4-[(E)-[1-[(1-ethylpyrazol-4-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide?

The IUPAC name of 2-[2-ethoxy-4-[(E)-[1-[(1-ethylpyrazol-4-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide (CID 19289907) is 2-[2-ethoxy-4-[(E)-[1-[(1-ethylpyrazol-4-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[2-ethoxy-4-[(E)-[1-[(1-ethylpyrazol-4-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide is CCOc1cc(/C=C2/NC(=S)N(Cc3cnn(CC)c3)C2=O)ccc1OCC(=O)Nc1ccccc1OC.

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

The InChIKey is UJPSGCAYNYNAQF-CIAFOILYSA-N. The full InChI is InChI=1S/C27H29N5O5S/c1-4-31-15-19(14-28-31)16-32-26(34)21(30-27(32)38)12-18-10-11-23(24(13-18)36-5-2)37-17-25(33)29-20-8-6-7-9-22(20)35-3/h6-15H,4-5,16-17H2,1-3H3,(H,29,33)(H,30,38)/b21-12+.

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

2-[2-ethoxy-4-[(E)-[1-[(1-ethylpyrazol-4-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide has a molecular weight of 535.63 g/mol, XLogP of 3.59, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-4-[(E)-[1-[(1-ethylpyrazol-4-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 19289907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).