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

C26H21ClFN3O3S — CID 126252233

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

2-[2-chloro-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide (PubChem CID 126252233) has the molecular formula C26H21ClFN3O3S and a molecular weight of 509.99 g/mol. Its IUPAC name is 2-[2-chloro-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
• PubChem CID: 126252233
• Molecular Formula: C26H21ClFN3O3S
• Molecular Weight: 509.99 g/mol
• Exact Mass: 509.10
• IUPAC Name: 2-[2-chloro-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
• SMILES: CCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccccc3)c(Cl)c2)S/C1=N\c1ccc(F)cc1
• InChI: InChI=1S/C26H21ClFN3O3S/c1-2-31-25(33)23(35-26(31)30-20-11-9-18(28)10-12-20)15-17-8-13-22(21(27)14-17)34-16-24(32)29-19-6-4-3-5-7-19/h3-15H,2,16H2,1H3,(H,29,32)/b23-15+,30-26-
• InChIKey: DEVJGCYMMMCQKM-WIDZUYMKSA-N
• XLogP: 6.12
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.99
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide?

The IUPAC name of 2-[2-chloro-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide (CID 126252233) is 2-[2-chloro-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide.

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

The canonical SMILES for 2-[2-chloro-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide is CCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccccc3)c(Cl)c2)S/C1=N\c1ccc(F)cc1.

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

The InChIKey is DEVJGCYMMMCQKM-WIDZUYMKSA-N. The full InChI is InChI=1S/C26H21ClFN3O3S/c1-2-31-25(33)23(35-26(31)30-20-11-9-18(28)10-12-20)15-17-8-13-22(21(27)14-17)34-16-24(32)29-19-6-4-3-5-7-19/h3-15H,2,16H2,1H3,(H,29,32)/b23-15+,30-26-.

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

2-[2-chloro-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide has a molecular weight of 509.99 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 126252233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).