[2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 2-[(E)-pent-1-enyl]benzoate

C29H35NO6S — CID 162664896

About [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 2-[(E)-pent-1-enyl]benzoate

[2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 2-[(E)-pent-1-enyl]benzoate (PubChem CID 162664896) has the molecular formula C29H35NO6S and a molecular weight of 525.67 g/mol. Its IUPAC name is [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 2-[(E)-pent-1-enyl]benzoate.

Molecular Properties

• Compound Name: [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 2-[(E)-pent-1-enyl]benzoate
• PubChem CID: 162664896
• Molecular Formula: C29H35NO6S
• Molecular Weight: 525.67 g/mol
• Exact Mass: 525.22
• IUPAC Name: [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 2-[(E)-pent-1-enyl]benzoate
• SMILES: CCC/C=C/c1ccccc1C(=O)OC1CCOC(OC)([C@@H]2CSC(=O)N2Cc2ccc(OC)cc2)C1
• InChI: InChI=1S/C29H35NO6S/c1-4-5-6-9-22-10-7-8-11-25(22)27(31)36-24-16-17-35-29(18-24,34-3)26-20-37-28(32)30(26)19-21-12-14-23(33-2)15-13-21/h6-15,24,26H,4-5,16-20H2,1-3H3/b9-6+/t24?,26-,29?/m0/s1
• InChIKey: VNPTVUQYPRHZRG-BLDGROKNSA-N
• XLogP: 5.92
• TPSA: 74.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.67
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 2-[(E)-pent-1-enyl]benzoate?

The IUPAC name of [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 2-[(E)-pent-1-enyl]benzoate (CID 162664896) is [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 2-[(E)-pent-1-enyl]benzoate.

What is the SMILES notation for [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 2-[(E)-pent-1-enyl]benzoate?

The canonical SMILES for [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 2-[(E)-pent-1-enyl]benzoate is CCC/C=C/c1ccccc1C(=O)OC1CCOC(OC)([C@@H]2CSC(=O)N2Cc2ccc(OC)cc2)C1.

What is the InChIKey of [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 2-[(E)-pent-1-enyl]benzoate?

The InChIKey is VNPTVUQYPRHZRG-BLDGROKNSA-N. The full InChI is InChI=1S/C29H35NO6S/c1-4-5-6-9-22-10-7-8-11-25(22)27(31)36-24-16-17-35-29(18-24,34-3)26-20-37-28(32)30(26)19-21-12-14-23(33-2)15-13-21/h6-15,24,26H,4-5,16-20H2,1-3H3/b9-6+/t24?,26-,29?/m0/s1.

What are the key properties of [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 2-[(E)-pent-1-enyl]benzoate?

[2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 2-[(E)-pent-1-enyl]benzoate has a molecular weight of 525.67 g/mol, XLogP of 5.92, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 2-[(E)-pent-1-enyl]benzoate is sourced from PubChem (CID 162664896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).