N-(4-ethoxyphenyl)-2-[2-methoxy-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

C28H26N2O5S2 — CID 126260029

About N-(4-ethoxyphenyl)-2-[2-methoxy-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

N-(4-ethoxyphenyl)-2-[2-methoxy-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126260029) has the molecular formula C28H26N2O5S2 and a molecular weight of 534.66 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[2-methoxy-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-ethoxyphenyl)-2-[2-methoxy-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126260029
• Molecular Formula: C28H26N2O5S2
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.13
• IUPAC Name: N-(4-ethoxyphenyl)-2-[2-methoxy-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: CCOc1ccc(NC(=O)COc2ccc(/C=C3\SC(=S)N(c4cccc(C)c4)C3=O)cc2OC)cc1
• InChI: InChI=1S/C28H26N2O5S2/c1-4-34-22-11-9-20(10-12-22)29-26(31)17-35-23-13-8-19(15-24(23)33-3)16-25-27(32)30(28(36)37-25)21-7-5-6-18(2)14-21/h5-16H,4,17H2,1-3H3,(H,29,31)/b25-16-
• InChIKey: HAQDRVKRFGNHBB-XYGWBWBKSA-N
• XLogP: 5.83
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	5.83
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 N-(4-ethoxyphenyl)-2-[2-methoxy-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(4-ethoxyphenyl)-2-[2-methoxy-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 126260029) is N-(4-ethoxyphenyl)-2-[2-methoxy-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(4-ethoxyphenyl)-2-[2-methoxy-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is CCOc1ccc(NC(=O)COc2ccc(/C=C3\SC(=S)N(c4cccc(C)c4)C3=O)cc2OC)cc1.

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

The InChIKey is HAQDRVKRFGNHBB-XYGWBWBKSA-N. The full InChI is InChI=1S/C28H26N2O5S2/c1-4-34-22-11-9-20(10-12-22)29-26(31)17-35-23-13-8-19(15-24(23)33-3)16-25-27(32)30(28(36)37-25)21-7-5-6-18(2)14-21/h5-16H,4,17H2,1-3H3,(H,29,31)/b25-16-.

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

N-(4-ethoxyphenyl)-2-[2-methoxy-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 534.66 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethoxyphenyl)-2-[2-methoxy-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126260029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).