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

C28H23F3N2O5S2 — CID 126237741

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

N-(4-ethoxyphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126237741) has the molecular formula C28H23F3N2O5S2 and a molecular weight of 588.63 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-ethoxyphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126237741
• Molecular Formula: C28H23F3N2O5S2
• Molecular Weight: 588.63 g/mol
• Exact Mass: 588.10
• IUPAC Name: N-(4-ethoxyphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: CCOc1ccc(NC(=O)COc2ccc(/C=C3\SC(=S)N(c4cccc(C(F)(F)F)c4)C3=O)cc2OC)cc1
• InChI: InChI=1S/C28H23F3N2O5S2/c1-3-37-21-10-8-19(9-11-21)32-25(34)16-38-22-12-7-17(13-23(22)36-2)14-24-26(35)33(27(39)40-24)20-6-4-5-18(15-20)28(29,30)31/h4-15H,3,16H2,1-2H3,(H,32,34)/b24-14-
• InChIKey: LCSJMPHZJPZPFU-OYKKKHCWSA-N
• XLogP: 6.54
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.63
LogP ≤ 5	6.54
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)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(4-ethoxyphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 126237741) is N-(4-ethoxyphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

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

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

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

The InChIKey is LCSJMPHZJPZPFU-OYKKKHCWSA-N. The full InChI is InChI=1S/C28H23F3N2O5S2/c1-3-37-21-10-8-19(9-11-21)32-25(34)16-38-22-12-7-17(13-23(22)36-2)14-24-26(35)33(27(39)40-24)20-6-4-5-18(15-20)28(29,30)31/h4-15H,3,16H2,1-2H3,(H,32,34)/b24-14-.

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

N-(4-ethoxyphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 588.63 g/mol, XLogP of 6.54, 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)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126237741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).