[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

IUPAC[2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 4-methyl-2-phenylbenzoate
SMILESCOc1ccc(CN2C(=O)SC[C@H]2C2(OC)CC(OC(=O)c3ccc(C)cc3-c3ccccc3)CCO2)cc1
InChIInChI=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
InChIKeyQEJRSUKOTKDQDB-GPQFNORQSA-N
MW547.67 g/mol
LogP6.09
Rot. Bonds8

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 CID162650935
Molecular FormulaC31H33NO6S
Molecular Weight547.67 g/mol
Exact Mass547.20
IUPAC Name[2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 4-methyl-2-phenylbenzoate
SMILESCOc1ccc(CN2C(=O)SC[C@H]2C2(OC)CC(OC(=O)c3ccc(C)cc3-c3ccccc3)CCO2)cc1
InChIInChI=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
InChIKeyQEJRSUKOTKDQDB-GPQFNORQSA-N
XLogP6.09
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.67
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).