2-[5-[[3-[2-(2-methoxyphenyl)ethoxy]-4-[2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C30H26F3NO7S2 — CID 173249186

About 2-[5-[[3-[2-(2-methoxyphenyl)ethoxy]-4-[2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[5-[[3-[2-(2-methoxyphenyl)ethoxy]-4-[2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 173249186) has the molecular formula C30H26F3NO7S2 and a molecular weight of 633.67 g/mol. Its IUPAC name is 2-[5-[[3-[2-(2-methoxyphenyl)ethoxy]-4-[2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[[3-[2-(2-methoxyphenyl)ethoxy]-4-[2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 173249186
• Molecular Formula: C30H26F3NO7S2
• Molecular Weight: 633.67 g/mol
• Exact Mass: 633.11
• IUPAC Name: 2-[5-[[3-[2-(2-methoxyphenyl)ethoxy]-4-[2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: COc1ccccc1CCOc1cc(C=C2SC(=S)N(CC(=O)O)C2=O)ccc1OCCc1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C30H26F3NO7S2/c1-38-23-5-3-2-4-21(23)13-15-40-25-16-20(17-26-28(37)34(18-27(35)36)29(42)43-26)8-11-24(25)39-14-12-19-6-9-22(10-7-19)41-30(31,32)33/h2-11,16-17H,12-15,18H2,1H3,(H,35,36)
• InChIKey: PKLZSPKSUHOMHF-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.67
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[5-[[3-[2-(2-methoxyphenyl)ethoxy]-4-[2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[5-[[3-[2-(2-methoxyphenyl)ethoxy]-4-[2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 173249186) is 2-[5-[[3-[2-(2-methoxyphenyl)ethoxy]-4-[2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[5-[[3-[2-(2-methoxyphenyl)ethoxy]-4-[2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[5-[[3-[2-(2-methoxyphenyl)ethoxy]-4-[2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is COc1ccccc1CCOc1cc(C=C2SC(=S)N(CC(=O)O)C2=O)ccc1OCCc1ccc(OC(F)(F)F)cc1.

What is the InChIKey of 2-[5-[[3-[2-(2-methoxyphenyl)ethoxy]-4-[2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is PKLZSPKSUHOMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3NO7S2/c1-38-23-5-3-2-4-21(23)13-15-40-25-16-20(17-26-28(37)34(18-27(35)36)29(42)43-26)8-11-24(25)39-14-12-19-6-9-22(10-7-19)41-30(31,32)33/h2-11,16-17H,12-15,18H2,1H3,(H,35,36).

What are the key properties of 2-[5-[[3-[2-(2-methoxyphenyl)ethoxy]-4-[2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

2-[5-[[3-[2-(2-methoxyphenyl)ethoxy]-4-[2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 633.67 g/mol, XLogP of 6.12, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[3-[2-(2-methoxyphenyl)ethoxy]-4-[2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 173249186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).