2-[(5S)-2-naphthalen-1-ylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2,4,6-trimethylphenyl)acetamide

C27H27N3O2S — CID 1213678

About 2-[(5S)-2-naphthalen-1-ylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2,4,6-trimethylphenyl)acetamide

2-[(5S)-2-naphthalen-1-ylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 1213678) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is 2-[(5S)-2-naphthalen-1-ylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5S)-2-naphthalen-1-ylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2,4,6-trimethylphenyl)acetamide
• PubChem CID: 1213678
• Molecular Formula: C27H27N3O2S
• Molecular Weight: 457.60 g/mol
• Exact Mass: 457.18
• IUPAC Name: 2-[(5S)-2-naphthalen-1-ylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2,4,6-trimethylphenyl)acetamide
• SMILES: C=CCN1C(=O)[C@H](CC(=O)Nc2c(C)cc(C)cc2C)S/C1=N\c1cccc2ccccc12
• InChI: InChI=1S/C27H27N3O2S/c1-5-13-30-26(32)23(16-24(31)29-25-18(3)14-17(2)15-19(25)4)33-27(30)28-22-12-8-10-20-9-6-7-11-21(20)22/h5-12,14-15,23H,1,13,16H2,2-4H3,(H,29,31)/b28-27-/t23-/m0/s1
• InChIKey: UDLJMPAIJRHBPR-TXYDOONASA-N
• XLogP: 5.91
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.60
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-2-naphthalen-1-ylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2,4,6-trimethylphenyl)acetamide?

The IUPAC name of 2-[(5S)-2-naphthalen-1-ylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2,4,6-trimethylphenyl)acetamide (CID 1213678) is 2-[(5S)-2-naphthalen-1-ylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2,4,6-trimethylphenyl)acetamide.

What is the SMILES notation for 2-[(5S)-2-naphthalen-1-ylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2,4,6-trimethylphenyl)acetamide?

The canonical SMILES for 2-[(5S)-2-naphthalen-1-ylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2,4,6-trimethylphenyl)acetamide is C=CCN1C(=O)[C@H](CC(=O)Nc2c(C)cc(C)cc2C)S/C1=N\c1cccc2ccccc12.

What is the InChIKey of 2-[(5S)-2-naphthalen-1-ylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2,4,6-trimethylphenyl)acetamide?

The InChIKey is UDLJMPAIJRHBPR-TXYDOONASA-N. The full InChI is InChI=1S/C27H27N3O2S/c1-5-13-30-26(32)23(16-24(31)29-25-18(3)14-17(2)15-19(25)4)33-27(30)28-22-12-8-10-20-9-6-7-11-21(20)22/h5-12,14-15,23H,1,13,16H2,2-4H3,(H,29,31)/b28-27-/t23-/m0/s1.

What are the key properties of 2-[(5S)-2-naphthalen-1-ylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2,4,6-trimethylphenyl)acetamide?

2-[(5S)-2-naphthalen-1-ylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 457.60 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S)-2-naphthalen-1-ylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 1213678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).