N-(3-ethoxyphenyl)-2-[(5R)-2-(2-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide

C27H26FN3O4S — CID 41244488

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

N-(3-ethoxyphenyl)-2-[(5R)-2-(2-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide (PubChem CID 41244488) has the molecular formula C27H26FN3O4S and a molecular weight of 507.59 g/mol. Its IUPAC name is N-(3-ethoxyphenyl)-2-[(5R)-2-(2-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-ethoxyphenyl)-2-[(5R)-2-(2-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide
• PubChem CID: 41244488
• Molecular Formula: C27H26FN3O4S
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.16
• IUPAC Name: N-(3-ethoxyphenyl)-2-[(5R)-2-(2-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide
• SMILES: CCOc1cccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3F)N(Cc3ccc(OC)cc3)C2=O)c1
• InChI: InChI=1S/C27H26FN3O4S/c1-3-35-21-8-6-7-19(15-21)29-25(32)16-24-26(33)31(17-18-11-13-20(34-2)14-12-18)27(36-24)30-23-10-5-4-9-22(23)28/h4-15,24H,3,16-17H2,1-2H3,(H,29,32)/b30-27-/t24-/m1/s1
• InChIKey: XUTVZXKCWNZQSH-FJOMVMCCSA-N
• XLogP: 5.39
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(3-ethoxyphenyl)-2-[(5R)-2-(2-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide (CID 41244488) is N-(3-ethoxyphenyl)-2-[(5R)-2-(2-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide.

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

The canonical SMILES for N-(3-ethoxyphenyl)-2-[(5R)-2-(2-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide is CCOc1cccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3F)N(Cc3ccc(OC)cc3)C2=O)c1.

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

The InChIKey is XUTVZXKCWNZQSH-FJOMVMCCSA-N. The full InChI is InChI=1S/C27H26FN3O4S/c1-3-35-21-8-6-7-19(15-21)29-25(32)16-24-26(33)31(17-18-11-13-20(34-2)14-12-18)27(36-24)30-23-10-5-4-9-22(23)28/h4-15,24H,3,16-17H2,1-2H3,(H,29,32)/b30-27-/t24-/m1/s1.

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

N-(3-ethoxyphenyl)-2-[(5R)-2-(2-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 507.59 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-ethoxyphenyl)-2-[(5R)-2-(2-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 41244488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).