N-(4-acetylphenyl)-2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide

C29H27N3O6S — CID 2363014

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

N-(4-acetylphenyl)-2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide (PubChem CID 2363014) has the molecular formula C29H27N3O6S and a molecular weight of 545.62 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-acetylphenyl)-2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
• PubChem CID: 2363014
• Molecular Formula: C29H27N3O6S
• Molecular Weight: 545.62 g/mol
• Exact Mass: 545.16
• IUPAC Name: N-(4-acetylphenyl)-2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
• SMILES: CCOc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(C(C)=O)cc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C29H27N3O6S/c1-3-36-23-11-9-22(10-12-23)31-29-32(16-19-4-13-24-25(14-19)38-17-37-24)28(35)26(39-29)15-27(34)30-21-7-5-20(6-8-21)18(2)33/h4-14,26H,3,15-17H2,1-2H3,(H,30,34)/b31-29-/t26-/m0/s1
• InChIKey: SMQYXBRAPJTKSA-NFMXCSJRSA-N
• XLogP: 5.18
• TPSA: 106.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.62
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(4-acetylphenyl)-2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide (CID 2363014) is N-(4-acetylphenyl)-2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide.

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

The canonical SMILES for N-(4-acetylphenyl)-2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide is CCOc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(C(C)=O)cc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1.

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

The InChIKey is SMQYXBRAPJTKSA-NFMXCSJRSA-N. The full InChI is InChI=1S/C29H27N3O6S/c1-3-36-23-11-9-22(10-12-23)31-29-32(16-19-4-13-24-25(14-19)38-17-37-24)28(35)26(39-29)15-27(34)30-21-7-5-20(6-8-21)18(2)33/h4-14,26H,3,15-17H2,1-2H3,(H,30,34)/b31-29-/t26-/m0/s1.

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

N-(4-acetylphenyl)-2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 545.62 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-acetylphenyl)-2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 2363014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).