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

C25H19FN2O3S2 — CID 126334974

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

2-[4-[(Z)-[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide (PubChem CID 126334974) has the molecular formula C25H19FN2O3S2 and a molecular weight of 478.57 g/mol. Its IUPAC name is 2-[4-[(Z)-[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(Z)-[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide
• PubChem CID: 126334974
• Molecular Formula: C25H19FN2O3S2
• Molecular Weight: 478.57 g/mol
• Exact Mass: 478.08
• IUPAC Name: 2-[4-[(Z)-[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide
• SMILES: Cc1cccc(NC(=O)COc2ccc(/C=C3\SC(=S)N(c4ccccc4F)C3=O)cc2)c1
• InChI: InChI=1S/C25H19FN2O3S2/c1-16-5-4-6-18(13-16)27-23(29)15-31-19-11-9-17(10-12-19)14-22-24(30)28(25(32)33-22)21-8-3-2-7-20(21)26/h2-14H,15H2,1H3,(H,27,29)/b22-14-
• InChIKey: BBQDOMFLQUFOFE-HMAPJEAMSA-N
• XLogP: 5.56
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.57
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[4-[(Z)-[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide (CID 126334974) is 2-[4-[(Z)-[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide.

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

The canonical SMILES for 2-[4-[(Z)-[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)COc2ccc(/C=C3\SC(=S)N(c4ccccc4F)C3=O)cc2)c1.

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

The InChIKey is BBQDOMFLQUFOFE-HMAPJEAMSA-N. The full InChI is InChI=1S/C25H19FN2O3S2/c1-16-5-4-6-18(13-16)27-23(29)15-31-19-11-9-17(10-12-19)14-22-24(30)28(25(32)33-22)21-8-3-2-7-20(21)26/h2-14H,15H2,1H3,(H,27,29)/b22-14-.

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

2-[4-[(Z)-[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide has a molecular weight of 478.57 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 126334974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).