N-(3,4-dimethylphenyl)-2-[3-[[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

C28H27N3O3S — CID 135447468

About N-(3,4-dimethylphenyl)-2-[3-[[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

N-(3,4-dimethylphenyl)-2-[3-[[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 135447468) has the molecular formula C28H27N3O3S and a molecular weight of 485.61 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[3-[[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(3,4-dimethylphenyl)-2-[3-[[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 135447468
• Molecular Formula: C28H27N3O3S
• Molecular Weight: 485.61 g/mol
• Exact Mass: 485.18
• IUPAC Name: N-(3,4-dimethylphenyl)-2-[3-[[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: Cc1ccc(NC(=O)COc2cccc(C=C3S/C(=N\c4cccc(C)c4C)NC3=O)c2)cc1C
• InChI: InChI=1S/C28H27N3O3S/c1-17-11-12-22(13-19(17)3)29-26(32)16-34-23-9-6-8-21(14-23)15-25-27(33)31-28(35-25)30-24-10-5-7-18(2)20(24)4/h5-15H,16H2,1-4H3,(H,29,32)(H,30,31,33)
• InChIKey: XFWDTJOAZNAGOB-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.61
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
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 N-(3,4-dimethylphenyl)-2-[3-[[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(3,4-dimethylphenyl)-2-[3-[[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 135447468) is N-(3,4-dimethylphenyl)-2-[3-[[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[3-[[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The canonical SMILES for N-(3,4-dimethylphenyl)-2-[3-[[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is Cc1ccc(NC(=O)COc2cccc(C=C3S/C(=N\c4cccc(C)c4C)NC3=O)c2)cc1C.

What is the InChIKey of N-(3,4-dimethylphenyl)-2-[3-[[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The InChIKey is XFWDTJOAZNAGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3S/c1-17-11-12-22(13-19(17)3)29-26(32)16-34-23-9-6-8-21(14-23)15-25-27(33)31-28(35-25)30-24-10-5-7-18(2)20(24)4/h5-15H,16H2,1-4H3,(H,29,32)(H,30,31,33).

What are the key properties of N-(3,4-dimethylphenyl)-2-[3-[[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

N-(3,4-dimethylphenyl)-2-[3-[[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 485.61 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethylphenyl)-2-[3-[[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 135447468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).