2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2,6-dimethylphenyl)acetamide

C27H25N3O4S — CID 2363142

About 2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2,6-dimethylphenyl)acetamide

2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 2363142) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is 2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2,6-dimethylphenyl)acetamide
• PubChem CID: 2363142
• Molecular Formula: C27H25N3O4S
• Molecular Weight: 487.58 g/mol
• Exact Mass: 487.16
• IUPAC Name: 2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2,6-dimethylphenyl)acetamide
• SMILES: Cc1cccc(C)c1NC(=O)C[C@@H]1S/C(=N\c2ccccc2)N(Cc2ccc3c(c2)OCO3)C1=O
• InChI: InChI=1S/C27H25N3O4S/c1-17-7-6-8-18(2)25(17)29-24(31)14-23-26(32)30(27(35-23)28-20-9-4-3-5-10-20)15-19-11-12-21-22(13-19)34-16-33-21/h3-13,23H,14-16H2,1-2H3,(H,29,31)/b28-27-/t23-/m0/s1
• InChIKey: UNDJQXPOLWWGSM-TXYDOONASA-N
• XLogP: 5.19
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.58
LogP ≤ 5	5.19
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 2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2,6-dimethylphenyl)acetamide?

The IUPAC name of 2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2,6-dimethylphenyl)acetamide (CID 2363142) is 2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2,6-dimethylphenyl)acetamide.

What is the SMILES notation for 2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2,6-dimethylphenyl)acetamide?

The canonical SMILES for 2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2,6-dimethylphenyl)acetamide is Cc1cccc(C)c1NC(=O)C[C@@H]1S/C(=N\c2ccccc2)N(Cc2ccc3c(c2)OCO3)C1=O.

What is the InChIKey of 2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2,6-dimethylphenyl)acetamide?

The InChIKey is UNDJQXPOLWWGSM-TXYDOONASA-N. The full InChI is InChI=1S/C27H25N3O4S/c1-17-7-6-8-18(2)25(17)29-24(31)14-23-26(32)30(27(35-23)28-20-9-4-3-5-10-20)15-19-11-12-21-22(13-19)34-16-33-21/h3-13,23H,14-16H2,1-2H3,(H,29,31)/b28-27-/t23-/m0/s1.

What are the key properties of 2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2,6-dimethylphenyl)acetamide?

2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 487.58 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 2363142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).