2-[2-ethoxy-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide

C29H28N2O5S2 — CID 126254568

About 2-[2-ethoxy-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide

2-[2-ethoxy-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide (PubChem CID 126254568) has the molecular formula C29H28N2O5S2 and a molecular weight of 548.69 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-ethoxy-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 126254568
• Molecular Formula: C29H28N2O5S2
• Molecular Weight: 548.69 g/mol
• Exact Mass: 548.14
• IUPAC Name: 2-[2-ethoxy-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide
• SMILES: CCOc1cc(/C=C2\SC(=S)N(c3ccc(CC)cc3)C2=O)ccc1OCC(=O)Nc1ccc(OC)cc1
• InChI: InChI=1S/C29H28N2O5S2/c1-4-19-6-11-22(12-7-19)31-28(33)26(38-29(31)37)17-20-8-15-24(25(16-20)35-5-2)36-18-27(32)30-21-9-13-23(34-3)14-10-21/h6-17H,4-5,18H2,1-3H3,(H,30,32)/b26-17-
• InChIKey: GBNDNYNBGCZKJJ-ONUIUJJFSA-N
• XLogP: 6.08
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.69
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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-[2-ethoxy-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[2-ethoxy-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide (CID 126254568) is 2-[2-ethoxy-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[2-ethoxy-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide?

The canonical SMILES for 2-[2-ethoxy-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide is CCOc1cc(/C=C2\SC(=S)N(c3ccc(CC)cc3)C2=O)ccc1OCC(=O)Nc1ccc(OC)cc1.

What is the InChIKey of 2-[2-ethoxy-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide?

The InChIKey is GBNDNYNBGCZKJJ-ONUIUJJFSA-N. The full InChI is InChI=1S/C29H28N2O5S2/c1-4-19-6-11-22(12-7-19)31-28(33)26(38-29(31)37)17-20-8-15-24(25(16-20)35-5-2)36-18-27(32)30-21-9-13-23(34-3)14-10-21/h6-17H,4-5,18H2,1-3H3,(H,30,32)/b26-17-.

What are the key properties of 2-[2-ethoxy-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide?

2-[2-ethoxy-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide has a molecular weight of 548.69 g/mol, XLogP of 6.08, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 126254568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).