N-(4-acetylphenyl)-2-[3-(3-methoxypropyl)-4-oxo-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]acetamide

C26H31N3O4S — CID 42990786

About N-(4-acetylphenyl)-2-[3-(3-methoxypropyl)-4-oxo-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]acetamide

N-(4-acetylphenyl)-2-[3-(3-methoxypropyl)-4-oxo-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]acetamide (PubChem CID 42990786) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[3-(3-methoxypropyl)-4-oxo-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-acetylphenyl)-2-[3-(3-methoxypropyl)-4-oxo-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]acetamide
• PubChem CID: 42990786
• Molecular Formula: C26H31N3O4S
• Molecular Weight: 481.62 g/mol
• Exact Mass: 481.20
• IUPAC Name: N-(4-acetylphenyl)-2-[3-(3-methoxypropyl)-4-oxo-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]acetamide
• SMILES: COCCCN1C(=O)C(CC(=O)Nc2ccc(C(C)=O)cc2)S/C1=N\c1ccc(C(C)C)cc1
• InChI: InChI=1S/C26H31N3O4S/c1-17(2)19-6-10-22(11-7-19)28-26-29(14-5-15-33-4)25(32)23(34-26)16-24(31)27-21-12-8-20(9-13-21)18(3)30/h6-13,17,23H,5,14-16H2,1-4H3,(H,27,31)/b28-26-
• InChIKey: JTXYKKXYYNHLNB-SGEDCAFJSA-N
• XLogP: 5.01
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.62
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[3-(3-methoxypropyl)-4-oxo-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]acetamide?

The IUPAC name of N-(4-acetylphenyl)-2-[3-(3-methoxypropyl)-4-oxo-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]acetamide (CID 42990786) is N-(4-acetylphenyl)-2-[3-(3-methoxypropyl)-4-oxo-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]acetamide.

What is the SMILES notation for N-(4-acetylphenyl)-2-[3-(3-methoxypropyl)-4-oxo-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]acetamide?

The canonical SMILES for N-(4-acetylphenyl)-2-[3-(3-methoxypropyl)-4-oxo-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]acetamide is COCCCN1C(=O)C(CC(=O)Nc2ccc(C(C)=O)cc2)S/C1=N\c1ccc(C(C)C)cc1.

What is the InChIKey of N-(4-acetylphenyl)-2-[3-(3-methoxypropyl)-4-oxo-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]acetamide?

The InChIKey is JTXYKKXYYNHLNB-SGEDCAFJSA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-17(2)19-6-10-22(11-7-19)28-26-29(14-5-15-33-4)25(32)23(34-26)16-24(31)27-21-12-8-20(9-13-21)18(3)30/h6-13,17,23H,5,14-16H2,1-4H3,(H,27,31)/b28-26-.

What are the key properties of N-(4-acetylphenyl)-2-[3-(3-methoxypropyl)-4-oxo-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]acetamide?

N-(4-acetylphenyl)-2-[3-(3-methoxypropyl)-4-oxo-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 481.62 g/mol, XLogP of 5.01, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-acetylphenyl)-2-[3-(3-methoxypropyl)-4-oxo-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 42990786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).