2-[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(2-fluoro-5-methylphenyl)acetamide

C28H25FN2O4S2 — CID 18773059

About 2-[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(2-fluoro-5-methylphenyl)acetamide

2-[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(2-fluoro-5-methylphenyl)acetamide (PubChem CID 18773059) has the molecular formula C28H25FN2O4S2 and a molecular weight of 536.65 g/mol. Its IUPAC name is 2-[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(2-fluoro-5-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(2-fluoro-5-methylphenyl)acetamide
• PubChem CID: 18773059
• Molecular Formula: C28H25FN2O4S2
• Molecular Weight: 536.65 g/mol
• Exact Mass: 536.12
• IUPAC Name: 2-[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(2-fluoro-5-methylphenyl)acetamide
• SMILES: CCOc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)ccc1OCC(=O)Nc1cc(C)ccc1F
• InChI: InChI=1S/C28H25FN2O4S2/c1-3-34-24-14-20(15-25-27(33)31(28(36)37-25)16-19-7-5-4-6-8-19)10-12-23(24)35-17-26(32)30-22-13-18(2)9-11-21(22)29/h4-15H,3,16-17H2,1-2H3,(H,30,32)/b25-15+
• InChIKey: ZLMVKLVIXWMQOO-MFKUBSTISA-N
• XLogP: 5.95
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.65
LogP ≤ 5	5.95
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-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(2-fluoro-5-methylphenyl)acetamide?

The IUPAC name of 2-[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(2-fluoro-5-methylphenyl)acetamide (CID 18773059) is 2-[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(2-fluoro-5-methylphenyl)acetamide.

What is the SMILES notation for 2-[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(2-fluoro-5-methylphenyl)acetamide?

The canonical SMILES for 2-[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(2-fluoro-5-methylphenyl)acetamide is CCOc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)ccc1OCC(=O)Nc1cc(C)ccc1F.

What is the InChIKey of 2-[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(2-fluoro-5-methylphenyl)acetamide?

The InChIKey is ZLMVKLVIXWMQOO-MFKUBSTISA-N. The full InChI is InChI=1S/C28H25FN2O4S2/c1-3-34-24-14-20(15-25-27(33)31(28(36)37-25)16-19-7-5-4-6-8-19)10-12-23(24)35-17-26(32)30-22-13-18(2)9-11-21(22)29/h4-15H,3,16-17H2,1-2H3,(H,30,32)/b25-15+.

What are the key properties of 2-[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(2-fluoro-5-methylphenyl)acetamide?

2-[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(2-fluoro-5-methylphenyl)acetamide has a molecular weight of 536.65 g/mol, XLogP of 5.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(2-fluoro-5-methylphenyl)acetamide is sourced from PubChem (CID 18773059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).