2-[(5R)-2-(2,6-dimethylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-propan-2-ylphenyl)acetamide

C25H29N3O2S — CID 1218013

About 2-[(5R)-2-(2,6-dimethylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-propan-2-ylphenyl)acetamide

2-[(5R)-2-(2,6-dimethylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 1218013) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is 2-[(5R)-2-(2,6-dimethylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5R)-2-(2,6-dimethylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-propan-2-ylphenyl)acetamide
• PubChem CID: 1218013
• Molecular Formula: C25H29N3O2S
• Molecular Weight: 435.59 g/mol
• Exact Mass: 435.20
• IUPAC Name: 2-[(5R)-2-(2,6-dimethylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-propan-2-ylphenyl)acetamide
• SMILES: C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(C)C)cc2)S/C1=N\c1c(C)cccc1C
• InChI: InChI=1S/C25H29N3O2S/c1-6-14-28-24(30)21(31-25(28)27-23-17(4)8-7-9-18(23)5)15-22(29)26-20-12-10-19(11-13-20)16(2)3/h6-13,16,21H,1,14-15H2,2-5H3,(H,26,29)/b27-25-/t21-/m1/s1
• InChIKey: TVEUZCVLQJDPAK-VGTHCDORSA-N
• XLogP: 5.57
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.59
LogP ≤ 5	5.57
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-[(5R)-2-(2,6-dimethylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-propan-2-ylphenyl)acetamide?

The IUPAC name of 2-[(5R)-2-(2,6-dimethylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-propan-2-ylphenyl)acetamide (CID 1218013) is 2-[(5R)-2-(2,6-dimethylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-propan-2-ylphenyl)acetamide.

What is the SMILES notation for 2-[(5R)-2-(2,6-dimethylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-propan-2-ylphenyl)acetamide?

The canonical SMILES for 2-[(5R)-2-(2,6-dimethylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-propan-2-ylphenyl)acetamide is C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(C)C)cc2)S/C1=N\c1c(C)cccc1C.

What is the InChIKey of 2-[(5R)-2-(2,6-dimethylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-propan-2-ylphenyl)acetamide?

The InChIKey is TVEUZCVLQJDPAK-VGTHCDORSA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-6-14-28-24(30)21(31-25(28)27-23-17(4)8-7-9-18(23)5)15-22(29)26-20-12-10-19(11-13-20)16(2)3/h6-13,16,21H,1,14-15H2,2-5H3,(H,26,29)/b27-25-/t21-/m1/s1.

What are the key properties of 2-[(5R)-2-(2,6-dimethylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-propan-2-ylphenyl)acetamide?

2-[(5R)-2-(2,6-dimethylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 435.59 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R)-2-(2,6-dimethylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 1218013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).