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

C32H26N2O5S2 — CID 126249091

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

N-(4-ethoxyphenyl)-2-[3-[(Z)-[4-oxo-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126249091) has the molecular formula C32H26N2O5S2 and a molecular weight of 582.70 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[3-[(Z)-[4-oxo-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-ethoxyphenyl)-2-[3-[(Z)-[4-oxo-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126249091
• Molecular Formula: C32H26N2O5S2
• Molecular Weight: 582.70 g/mol
• Exact Mass: 582.13
• IUPAC Name: N-(4-ethoxyphenyl)-2-[3-[(Z)-[4-oxo-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: CCOc1ccc(NC(=O)COc2cccc(/C=C3\SC(=S)N(c4ccc(Oc5ccccc5)cc4)C3=O)c2)cc1
• InChI: InChI=1S/C32H26N2O5S2/c1-2-37-25-15-11-23(12-16-25)33-30(35)21-38-28-10-6-7-22(19-28)20-29-31(36)34(32(40)41-29)24-13-17-27(18-14-24)39-26-8-4-3-5-9-26/h3-20H,2,21H2,1H3,(H,33,35)/b29-20-
• InChIKey: WRQYHYWEBGGNHC-BRPDVVIDSA-N
• XLogP: 7.30
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.70
LogP ≤ 5	7.30
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-[3-[(Z)-[4-oxo-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(4-ethoxyphenyl)-2-[3-[(Z)-[4-oxo-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 126249091) is N-(4-ethoxyphenyl)-2-[3-[(Z)-[4-oxo-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(4-ethoxyphenyl)-2-[3-[(Z)-[4-oxo-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is CCOc1ccc(NC(=O)COc2cccc(/C=C3\SC(=S)N(c4ccc(Oc5ccccc5)cc4)C3=O)c2)cc1.

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

The InChIKey is WRQYHYWEBGGNHC-BRPDVVIDSA-N. The full InChI is InChI=1S/C32H26N2O5S2/c1-2-37-25-15-11-23(12-16-25)33-30(35)21-38-28-10-6-7-22(19-28)20-29-31(36)34(32(40)41-29)24-13-17-27(18-14-24)39-26-8-4-3-5-9-26/h3-20H,2,21H2,1H3,(H,33,35)/b29-20-.

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

N-(4-ethoxyphenyl)-2-[3-[(Z)-[4-oxo-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 582.70 g/mol, XLogP of 7.30, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethoxyphenyl)-2-[3-[(Z)-[4-oxo-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126249091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).