2-[(5R)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide

C27H25N3O5S — CID 41242479

About 2-[(5R)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide

2-[(5R)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide (PubChem CID 41242479) has the molecular formula C27H25N3O5S and a molecular weight of 503.58 g/mol. Its IUPAC name is 2-[(5R)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[(5R)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
• PubChem CID: 41242479
• Molecular Formula: C27H25N3O5S
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.15
• IUPAC Name: 2-[(5R)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
• SMILES: CCOc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C27H25N3O5S/c1-2-33-21-11-9-20(10-12-21)29-27-30(16-18-8-13-22-23(14-18)35-17-34-22)26(32)24(36-27)15-25(31)28-19-6-4-3-5-7-19/h3-14,24H,2,15-17H2,1H3,(H,28,31)/b29-27-/t24-/m1/s1
• InChIKey: GEDUGJMUZCSCOD-MLNTVTBVSA-N
• XLogP: 4.97
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide?

The IUPAC name of 2-[(5R)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide (CID 41242479) is 2-[(5R)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide.

What is the SMILES notation for 2-[(5R)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide?

The canonical SMILES for 2-[(5R)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide is CCOc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1.

What is the InChIKey of 2-[(5R)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide?

The InChIKey is GEDUGJMUZCSCOD-MLNTVTBVSA-N. The full InChI is InChI=1S/C27H25N3O5S/c1-2-33-21-11-9-20(10-12-21)29-27-30(16-18-8-13-22-23(14-18)35-17-34-22)26(32)24(36-27)15-25(31)28-19-6-4-3-5-7-19/h3-14,24H,2,15-17H2,1H3,(H,28,31)/b29-27-/t24-/m1/s1.

What are the key properties of 2-[(5R)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide?

2-[(5R)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide has a molecular weight of 503.58 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide is sourced from PubChem (CID 41242479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).