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

C28H23F3N2O4S2 — CID 126236891

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

2-[2-methoxy-4-[(Z)-[4-oxo-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 126236891) has the molecular formula C28H23F3N2O4S2 and a molecular weight of 572.63 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(Z)-[4-oxo-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-methoxy-4-[(Z)-[4-oxo-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 126236891
• Molecular Formula: C28H23F3N2O4S2
• Molecular Weight: 572.63 g/mol
• Exact Mass: 572.11
• IUPAC Name: 2-[2-methoxy-4-[(Z)-[4-oxo-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide
• SMILES: COc1cc(/C=C2\SC(=S)N([C@H](C)c3ccccc3)C2=O)ccc1OCC(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C28H23F3N2O4S2/c1-17(19-8-4-3-5-9-19)33-26(35)24(39-27(33)38)15-18-12-13-22(23(14-18)36-2)37-16-25(34)32-21-11-7-6-10-20(21)28(29,30)31/h3-15,17H,16H2,1-2H3,(H,32,34)/b24-15-/t17-/m1/s1
• InChIKey: FQJYYBZTWJJSNZ-WMWHPZEKSA-N
• XLogP: 6.69
• 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	6.69
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-[2-methoxy-4-[(Z)-[4-oxo-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[2-methoxy-4-[(Z)-[4-oxo-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 126236891) is 2-[2-methoxy-4-[(Z)-[4-oxo-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide.

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

The canonical SMILES for 2-[2-methoxy-4-[(Z)-[4-oxo-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide is COc1cc(/C=C2\SC(=S)N([C@H](C)c3ccccc3)C2=O)ccc1OCC(=O)Nc1ccccc1C(F)(F)F.

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

The InChIKey is FQJYYBZTWJJSNZ-WMWHPZEKSA-N. The full InChI is InChI=1S/C28H23F3N2O4S2/c1-17(19-8-4-3-5-9-19)33-26(35)24(39-27(33)38)15-18-12-13-22(23(14-18)36-2)37-16-25(34)32-21-11-7-6-10-20(21)28(29,30)31/h3-15,17H,16H2,1-2H3,(H,32,34)/b24-15-/t17-/m1/s1.

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

2-[2-methoxy-4-[(Z)-[4-oxo-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 572.63 g/mol, XLogP of 6.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methoxy-4-[(Z)-[4-oxo-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 126236891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).