2-[2-chloro-4-[[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide

C24H16ClF2N3O3S — CID 135458574

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

2-[2-chloro-4-[[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 135458574) has the molecular formula C24H16ClF2N3O3S and a molecular weight of 499.93 g/mol. Its IUPAC name is 2-[2-chloro-4-[[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide
• PubChem CID: 135458574
• Molecular Formula: C24H16ClF2N3O3S
• Molecular Weight: 499.93 g/mol
• Exact Mass: 499.06
• IUPAC Name: 2-[2-chloro-4-[[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide
• SMILES: O=C(COc1ccc(C=C2S/C(=N\c3ccc(F)cc3)NC2=O)cc1Cl)Nc1ccccc1F
• InChI: InChI=1S/C24H16ClF2N3O3S/c25-17-11-14(5-10-20(17)33-13-22(31)29-19-4-2-1-3-18(19)27)12-21-23(32)30-24(34-21)28-16-8-6-15(26)7-9-16/h1-12H,13H2,(H,29,31)(H,28,30,32)
• InChIKey: ALMGUJTXMUCVLT-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.93
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[2-chloro-4-[[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide (CID 135458574) is 2-[2-chloro-4-[[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[2-chloro-4-[[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide is O=C(COc1ccc(C=C2S/C(=N\c3ccc(F)cc3)NC2=O)cc1Cl)Nc1ccccc1F.

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

The InChIKey is ALMGUJTXMUCVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF2N3O3S/c25-17-11-14(5-10-20(17)33-13-22(31)29-19-4-2-1-3-18(19)27)12-21-23(32)30-24(34-21)28-16-8-6-15(26)7-9-16/h1-12H,13H2,(H,29,31)(H,28,30,32).

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

2-[2-chloro-4-[[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 499.93 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-[[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 135458574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).