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

C28H23F3N2O4S2 — CID 126249406

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

2-[4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 126249406) has the molecular formula C28H23F3N2O4S2 and a molecular weight of 572.63 g/mol. Its IUPAC name is 2-[4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 126249406
• Molecular Formula: C28H23F3N2O4S2
• Molecular Weight: 572.63 g/mol
• Exact Mass: 572.11
• IUPAC Name: 2-[4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: CCc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4cccc(C(F)(F)F)c4)c(OC)c3)SC2=S)cc1
• InChI: InChI=1S/C28H23F3N2O4S2/c1-3-17-7-10-21(11-8-17)33-26(35)24(39-27(33)38)14-18-9-12-22(23(13-18)36-2)37-16-25(34)32-20-6-4-5-19(15-20)28(29,30)31/h4-15H,3,16H2,1-2H3,(H,32,34)/b24-14-
• InChIKey: QSMUHCKOECOOLP-OYKKKHCWSA-N
• XLogP: 6.70
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.63
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 126249406) is 2-[4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide.

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

The canonical SMILES for 2-[4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide is CCc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4cccc(C(F)(F)F)c4)c(OC)c3)SC2=S)cc1.

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

The InChIKey is QSMUHCKOECOOLP-OYKKKHCWSA-N. The full InChI is InChI=1S/C28H23F3N2O4S2/c1-3-17-7-10-21(11-8-17)33-26(35)24(39-27(33)38)14-18-9-12-22(23(13-18)36-2)37-16-25(34)32-20-6-4-5-19(15-20)28(29,30)31/h4-15H,3,16H2,1-2H3,(H,32,34)/b24-14-.

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

2-[4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 572.63 g/mol, XLogP of 6.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 126249406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).