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

C24H27NO6S — CID 162670107

IUPAC[2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] benzoate
SMILESCOc1ccc(CN2C(=O)SC[C@H]2C2(OC)CC(OC(=O)c3ccccc3)CCO2)cc1
InChIInChI=1S/C24H27NO6S/c1-28-19-10-8-17(9-11-19)15-25-21(16-32-23(25)27)24(29-2)14-20(12-13-30-24)31-22(26)18-6-4-3-5-7-18/h3-11,20-21H,12-16H2,1-2H3/t20?,21-,24?/m0/s1
InChIKeyQXNLRMFNDUXNBD-DQBMGFJSSA-N
MW457.55 g/mol
LogP4.11
Rot. Bonds7

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

[2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] benzoate (PubChem CID 162670107) has the molecular formula C24H27NO6S and a molecular weight of 457.55 g/mol. Its IUPAC name is [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] benzoate.

Molecular Properties

Compound Name[2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] benzoate
PubChem CID162670107
Molecular FormulaC24H27NO6S
Molecular Weight457.55 g/mol
Exact Mass457.16
IUPAC Name[2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] benzoate
SMILESCOc1ccc(CN2C(=O)SC[C@H]2C2(OC)CC(OC(=O)c3ccccc3)CCO2)cc1
InChIInChI=1S/C24H27NO6S/c1-28-19-10-8-17(9-11-19)15-25-21(16-32-23(25)27)24(29-2)14-20(12-13-30-24)31-22(26)18-6-4-3-5-7-18/h3-11,20-21H,12-16H2,1-2H3/t20?,21-,24?/m0/s1
InChIKeyQXNLRMFNDUXNBD-DQBMGFJSSA-N
XLogP4.11
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.11
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] benzoate?
The IUPAC name of [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] benzoate (CID 162670107) is [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 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] benzoate?
The canonical SMILES for [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] benzoate is COc1ccc(CN2C(=O)SC[C@H]2C2(OC)CC(OC(=O)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] benzoate?
The InChIKey is QXNLRMFNDUXNBD-DQBMGFJSSA-N. The full InChI is InChI=1S/C24H27NO6S/c1-28-19-10-8-17(9-11-19)15-25-21(16-32-23(25)27)24(29-2)14-20(12-13-30-24)31-22(26)18-6-4-3-5-7-18/h3-11,20-21H,12-16H2,1-2H3/t20?,21-,24?/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] benzoate?
[2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] benzoate has a molecular weight of 457.55 g/mol, XLogP of 4.11, 7 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] benzoate is sourced from PubChem (CID 162670107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).