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

C27H23FN2O5S2 — CID 126258972

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

N-(4-ethoxyphenyl)-2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide (PubChem CID 126258972) has the molecular formula C27H23FN2O5S2 and a molecular weight of 538.62 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-ethoxyphenyl)-2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
• PubChem CID: 126258972
• Molecular Formula: C27H23FN2O5S2
• Molecular Weight: 538.62 g/mol
• Exact Mass: 538.10
• IUPAC Name: N-(4-ethoxyphenyl)-2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
• SMILES: CCOc1ccc(NC(=O)COc2ccc(/C=C3\SC(=S)N(c4ccc(F)cc4)C3=O)cc2OC)cc1
• InChI: InChI=1S/C27H23FN2O5S2/c1-3-34-21-11-7-19(8-12-21)29-25(31)16-35-22-13-4-17(14-23(22)33-2)15-24-26(32)30(27(36)37-24)20-9-5-18(28)6-10-20/h4-15H,3,16H2,1-2H3,(H,29,31)/b24-15-
• InChIKey: TWVRTPUWPOHYCC-IWIPYMOSSA-N
• XLogP: 5.66
• 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	538.62
LogP ≤ 5	5.66
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-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide?

The IUPAC name of N-(4-ethoxyphenyl)-2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide (CID 126258972) is N-(4-ethoxyphenyl)-2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide.

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

The canonical SMILES for N-(4-ethoxyphenyl)-2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide is CCOc1ccc(NC(=O)COc2ccc(/C=C3\SC(=S)N(c4ccc(F)cc4)C3=O)cc2OC)cc1.

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

The InChIKey is TWVRTPUWPOHYCC-IWIPYMOSSA-N. The full InChI is InChI=1S/C27H23FN2O5S2/c1-3-34-21-11-7-19(8-12-21)29-25(31)16-35-22-13-4-17(14-23(22)33-2)15-24-26(32)30(27(36)37-24)20-9-5-18(28)6-10-20/h4-15H,3,16H2,1-2H3,(H,29,31)/b24-15-.

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

N-(4-ethoxyphenyl)-2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide has a molecular weight of 538.62 g/mol, XLogP of 5.66, 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-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 126258972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).