[2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 4-methyl-2-phenylbenzoate

C31H33NO6S — CID 162650935

About [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 4-methyl-2-phenylbenzoate

[2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 4-methyl-2-phenylbenzoate (PubChem CID 162650935) has the molecular formula C31H33NO6S and a molecular weight of 547.67 g/mol. Its IUPAC name is [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 4-methyl-2-phenylbenzoate.

Molecular Properties

• Compound Name: [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 4-methyl-2-phenylbenzoate
• PubChem CID: 162650935
• Molecular Formula: C31H33NO6S
• Molecular Weight: 547.67 g/mol
• Exact Mass: 547.20
• IUPAC Name: [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 4-methyl-2-phenylbenzoate
• SMILES: COc1ccc(CN2C(=O)SC[C@H]2C2(OC)CC(OC(=O)c3ccc(C)cc3-c3ccccc3)CCO2)cc1
• InChI: InChI=1S/C31H33NO6S/c1-21-9-14-26(27(17-21)23-7-5-4-6-8-23)29(33)38-25-15-16-37-31(18-25,36-3)28-20-39-30(34)32(28)19-22-10-12-24(35-2)13-11-22/h4-14,17,25,28H,15-16,18-20H2,1-3H3/t25?,28-,31?/m0/s1
• InChIKey: QEJRSUKOTKDQDB-GPQFNORQSA-N
• XLogP: 6.09
• TPSA: 74.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.67
LogP ≤ 5	6.09
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] 4-methyl-2-phenylbenzoate?

The IUPAC name of [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 4-methyl-2-phenylbenzoate (CID 162650935) is [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 4-methyl-2-phenylbenzoate.

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

The canonical SMILES for [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 4-methyl-2-phenylbenzoate is COc1ccc(CN2C(=O)SC[C@H]2C2(OC)CC(OC(=O)c3ccc(C)cc3-c3ccccc3)CCO2)cc1.

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

The InChIKey is QEJRSUKOTKDQDB-GPQFNORQSA-N. The full InChI is InChI=1S/C31H33NO6S/c1-21-9-14-26(27(17-21)23-7-5-4-6-8-23)29(33)38-25-15-16-37-31(18-25,36-3)28-20-39-30(34)32(28)19-22-10-12-24(35-2)13-11-22/h4-14,17,25,28H,15-16,18-20H2,1-3H3/t25?,28-,31?/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] 4-methyl-2-phenylbenzoate?

[2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 4-methyl-2-phenylbenzoate has a molecular weight of 547.67 g/mol, XLogP of 6.09, 8 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] 4-methyl-2-phenylbenzoate is sourced from PubChem (CID 162650935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).