N-(2-fluorophenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide

C27H26FN3O3S — CID 16555632

About N-(2-fluorophenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide

N-(2-fluorophenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide (PubChem CID 16555632) has the molecular formula C27H26FN3O3S and a molecular weight of 491.59 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-fluorophenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
• PubChem CID: 16555632
• Molecular Formula: C27H26FN3O3S
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.17
• IUPAC Name: N-(2-fluorophenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
• SMILES: COc1ccc(CCN2C(=O)C(CC(=O)Nc3ccccc3F)S/C2=N\c2cccc(C)c2)cc1
• InChI: InChI=1S/C27H26FN3O3S/c1-18-6-5-7-20(16-18)29-27-31(15-14-19-10-12-21(34-2)13-11-19)26(33)24(35-27)17-25(32)30-23-9-4-3-8-22(23)28/h3-13,16,24H,14-15,17H2,1-2H3,(H,30,32)/b29-27-
• InChIKey: JRFWEQSDIHFLDU-OHYPFYFLSA-N
• XLogP: 5.35
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide?

The IUPAC name of N-(2-fluorophenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide (CID 16555632) is N-(2-fluorophenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide.

What is the SMILES notation for N-(2-fluorophenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide?

The canonical SMILES for N-(2-fluorophenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide is COc1ccc(CCN2C(=O)C(CC(=O)Nc3ccccc3F)S/C2=N\c2cccc(C)c2)cc1.

What is the InChIKey of N-(2-fluorophenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide?

The InChIKey is JRFWEQSDIHFLDU-OHYPFYFLSA-N. The full InChI is InChI=1S/C27H26FN3O3S/c1-18-6-5-7-20(16-18)29-27-31(15-14-19-10-12-21(34-2)13-11-19)26(33)24(35-27)17-25(32)30-23-9-4-3-8-22(23)28/h3-13,16,24H,14-15,17H2,1-2H3,(H,30,32)/b29-27-.

What are the key properties of N-(2-fluorophenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide?

N-(2-fluorophenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 491.59 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-fluorophenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 16555632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).