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

C28H26FN3O4S2 — CID 126226863

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

2-[4-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 126226863) has the molecular formula C28H26FN3O4S2 and a molecular weight of 551.67 g/mol. Its IUPAC name is 2-[4-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide
• PubChem CID: 126226863
• Molecular Formula: C28H26FN3O4S2
• Molecular Weight: 551.67 g/mol
• Exact Mass: 551.13
• IUPAC Name: 2-[4-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide
• SMILES: CCOc1cc(/C=C2\SC(=S)N(c3ccc(N(C)C)cc3)C2=O)ccc1OCC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C28H26FN3O4S2/c1-4-35-24-15-18(5-14-23(24)36-17-26(33)30-20-8-6-19(29)7-9-20)16-25-27(34)32(28(37)38-25)22-12-10-21(11-13-22)31(2)3/h5-16H,4,17H2,1-3H3,(H,30,33)/b25-16-
• InChIKey: DACBYYGJOZIRKW-XYGWBWBKSA-N
• XLogP: 5.71
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.67
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[4-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide (CID 126226863) is 2-[4-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[4-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide is CCOc1cc(/C=C2\SC(=S)N(c3ccc(N(C)C)cc3)C2=O)ccc1OCC(=O)Nc1ccc(F)cc1.

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

The InChIKey is DACBYYGJOZIRKW-XYGWBWBKSA-N. The full InChI is InChI=1S/C28H26FN3O4S2/c1-4-35-24-15-18(5-14-23(24)36-17-26(33)30-20-8-6-19(29)7-9-20)16-25-27(34)32(28(37)38-25)22-12-10-21(11-13-22)31(2)3/h5-16H,4,17H2,1-3H3,(H,30,33)/b25-16-.

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

2-[4-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 551.67 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126226863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).