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

C22H25NO7S — CID 162649921

IUPAC[2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] furan-2-carboxylate
SMILESCOc1ccc(CN2C(=O)SC[C@H]2C2(OC)CC(OC(=O)c3ccco3)CCO2)cc1
InChIInChI=1S/C22H25NO7S/c1-26-16-7-5-15(6-8-16)13-23-19(14-31-21(23)25)22(27-2)12-17(9-11-29-22)30-20(24)18-4-3-10-28-18/h3-8,10,17,19H,9,11-14H2,1-2H3/t17?,19-,22?/m0/s1
InChIKeyJAHGALNBZJRJQZ-OZWAEMERSA-N
MW447.51 g/mol
LogP3.70
Rot. Bonds7

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

[2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] furan-2-carboxylate (PubChem CID 162649921) has the molecular formula C22H25NO7S and a molecular weight of 447.51 g/mol. Its IUPAC name is [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] furan-2-carboxylate
PubChem CID162649921
Molecular FormulaC22H25NO7S
Molecular Weight447.51 g/mol
Exact Mass447.14
IUPAC Name[2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] furan-2-carboxylate
SMILESCOc1ccc(CN2C(=O)SC[C@H]2C2(OC)CC(OC(=O)c3ccco3)CCO2)cc1
InChIInChI=1S/C22H25NO7S/c1-26-16-7-5-15(6-8-16)13-23-19(14-31-21(23)25)22(27-2)12-17(9-11-29-22)30-20(24)18-4-3-10-28-18/h3-8,10,17,19H,9,11-14H2,1-2H3/t17?,19-,22?/m0/s1
InChIKeyJAHGALNBZJRJQZ-OZWAEMERSA-N
XLogP3.70
TPSA87.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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] furan-2-carboxylate?
The IUPAC name of [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] furan-2-carboxylate (CID 162649921) is [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] furan-2-carboxylate.
What is the SMILES notation for [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] furan-2-carboxylate?
The canonical SMILES for [2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] furan-2-carboxylate is COc1ccc(CN2C(=O)SC[C@H]2C2(OC)CC(OC(=O)c3ccco3)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] furan-2-carboxylate?
The InChIKey is JAHGALNBZJRJQZ-OZWAEMERSA-N. The full InChI is InChI=1S/C22H25NO7S/c1-26-16-7-5-15(6-8-16)13-23-19(14-31-21(23)25)22(27-2)12-17(9-11-29-22)30-20(24)18-4-3-10-28-18/h3-8,10,17,19H,9,11-14H2,1-2H3/t17?,19-,22?/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] furan-2-carboxylate?
[2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] furan-2-carboxylate has a molecular weight of 447.51 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 8 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] furan-2-carboxylate is sourced from PubChem (CID 162649921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).