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

C27H23ClN2O5S2 — CID 126355258

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

2-[4-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2-ethoxyphenyl)acetamide (PubChem CID 126355258) has the molecular formula C27H23ClN2O5S2 and a molecular weight of 555.08 g/mol. Its IUPAC name is 2-[4-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2-ethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2-ethoxyphenyl)acetamide
• PubChem CID: 126355258
• Molecular Formula: C27H23ClN2O5S2
• Molecular Weight: 555.08 g/mol
• Exact Mass: 554.07
• IUPAC Name: 2-[4-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2-ethoxyphenyl)acetamide
• SMILES: CCOc1ccccc1NC(=O)COc1ccc(/C=C2\SC(=S)N(c3ccc(Cl)cc3)C2=O)cc1OC
• InChI: InChI=1S/C27H23ClN2O5S2/c1-3-34-21-7-5-4-6-20(21)29-25(31)16-35-22-13-8-17(14-23(22)33-2)15-24-26(32)30(27(36)37-24)19-11-9-18(28)10-12-19/h4-15H,3,16H2,1-2H3,(H,29,31)/b24-15-
• InChIKey: QGMLFXYFAHLUTK-IWIPYMOSSA-N
• XLogP: 6.17
• 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	555.08
LogP ≤ 5	6.17
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-[4-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2-ethoxyphenyl)acetamide?

The IUPAC name of 2-[4-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2-ethoxyphenyl)acetamide (CID 126355258) is 2-[4-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2-ethoxyphenyl)acetamide.

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

The canonical SMILES for 2-[4-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2-ethoxyphenyl)acetamide is CCOc1ccccc1NC(=O)COc1ccc(/C=C2\SC(=S)N(c3ccc(Cl)cc3)C2=O)cc1OC.

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

The InChIKey is QGMLFXYFAHLUTK-IWIPYMOSSA-N. The full InChI is InChI=1S/C27H23ClN2O5S2/c1-3-34-21-7-5-4-6-20(21)29-25(31)16-35-22-13-8-17(14-23(22)33-2)15-24-26(32)30(27(36)37-24)19-11-9-18(28)10-12-19/h4-15H,3,16H2,1-2H3,(H,29,31)/b24-15-.

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

2-[4-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2-ethoxyphenyl)acetamide has a molecular weight of 555.08 g/mol, XLogP of 6.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2-ethoxyphenyl)acetamide is sourced from PubChem (CID 126355258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).