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

C25H25F3N2O4S2 — CID 126268333

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

2-[4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 126268333) has the molecular formula C25H25F3N2O4S2 and a molecular weight of 538.61 g/mol. Its IUPAC name is 2-[4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 126268333
• Molecular Formula: C25H25F3N2O4S2
• Molecular Weight: 538.61 g/mol
• Exact Mass: 538.12
• IUPAC Name: 2-[4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: CCCCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)c(OCC)c2)SC1=S
• InChI: InChI=1S/C25H25F3N2O4S2/c1-3-5-11-30-23(32)21(36-24(30)35)13-16-9-10-19(20(12-16)33-4-2)34-15-22(31)29-18-8-6-7-17(14-18)25(26,27)28/h6-10,12-14H,3-5,11,15H2,1-2H3,(H,29,31)/b21-13-
• InChIKey: FPXREKGIGAMLLP-BKUYFWCQSA-N
• XLogP: 6.12
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.61
LogP ≤ 5	6.12
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-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 126268333) is 2-[4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide.

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

The canonical SMILES for 2-[4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide is CCCCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)c(OCC)c2)SC1=S.

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

The InChIKey is FPXREKGIGAMLLP-BKUYFWCQSA-N. The full InChI is InChI=1S/C25H25F3N2O4S2/c1-3-5-11-30-23(32)21(36-24(30)35)13-16-9-10-19(20(12-16)33-4-2)34-15-22(31)29-18-8-6-7-17(14-18)25(26,27)28/h6-10,12-14H,3-5,11,15H2,1-2H3,(H,29,31)/b21-13-.

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

2-[4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 538.61 g/mol, XLogP of 6.12, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 126268333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).