2-[2-[(E)-[3-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide

C25H18ClFN2O4S — CID 124667608

About 2-[2-[(E)-[3-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide

2-[2-[(E)-[3-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide (PubChem CID 124667608) has the molecular formula C25H18ClFN2O4S and a molecular weight of 496.95 g/mol. Its IUPAC name is 2-[2-[(E)-[3-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[2-[(E)-[3-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
• PubChem CID: 124667608
• Molecular Formula: C25H18ClFN2O4S
• Molecular Weight: 496.95 g/mol
• Exact Mass: 496.07
• IUPAC Name: 2-[2-[(E)-[3-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
• SMILES: O=C(COc1ccccc1/C=C1/SC(=O)N(Cc2ccc(F)cc2Cl)C1=O)Nc1ccccc1
• InChI: InChI=1S/C25H18ClFN2O4S/c26-20-13-18(27)11-10-17(20)14-29-24(31)22(34-25(29)32)12-16-6-4-5-9-21(16)33-15-23(30)28-19-7-2-1-3-8-19/h1-13H,14-15H2,(H,28,30)/b22-12+
• InChIKey: HOJAJCNPAXYYAI-WSDLNYQXSA-N
• XLogP: 5.73
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.95
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[2-[(E)-[3-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide (CID 124667608) is 2-[2-[(E)-[3-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide.

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

The canonical SMILES for 2-[2-[(E)-[3-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide is O=C(COc1ccccc1/C=C1/SC(=O)N(Cc2ccc(F)cc2Cl)C1=O)Nc1ccccc1.

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

The InChIKey is HOJAJCNPAXYYAI-WSDLNYQXSA-N. The full InChI is InChI=1S/C25H18ClFN2O4S/c26-20-13-18(27)11-10-17(20)14-29-24(31)22(34-25(29)32)12-16-6-4-5-9-21(16)33-15-23(30)28-19-7-2-1-3-8-19/h1-13H,14-15H2,(H,28,30)/b22-12+.

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

2-[2-[(E)-[3-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide has a molecular weight of 496.95 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(E)-[3-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 124667608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).