5-[4-[4-[6-(2-ethoxyethoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]-2-hydroxyphenyl]-1-oxo-1,2-thiazolidin-3-one

C28H30N2O5S — CID 71468558

IUPAC5-[4-[4-[6-(2-ethoxyethoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]-2-hydroxyphenyl]-1-oxo-1,2-thiazolidin-3-one
SMILESCCOCCOc1ccc(-c2cccc3c2CCC3c2ccc(C3CC(=O)NS3=O)c(O)c2)c(C)n1
InChIInChI=1S/C28H30N2O5S/c1-3-34-13-14-35-28-12-11-19(17(2)29-28)21-5-4-6-22-20(9-10-23(21)22)18-7-8-24(25(31)15-18)26-16-27(32)30-36(26)33/h4-8,11-12,15,20,26,31H,3,9-10,13-14,16H2,1-2H3,(H,30,32)
InChIKeySCATYLYJQNNXJQ-UHFFFAOYSA-N
MW506.62 g/mol
LogP4.48
Rot. Bonds8

About 5-[4-[4-[6-(2-ethoxyethoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]-2-hydroxyphenyl]-1-oxo-1,2-thiazolidin-3-one

5-[4-[4-[6-(2-ethoxyethoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]-2-hydroxyphenyl]-1-oxo-1,2-thiazolidin-3-one (PubChem CID 71468558) has the molecular formula C28H30N2O5S and a molecular weight of 506.62 g/mol. Its IUPAC name is 5-[4-[4-[6-(2-ethoxyethoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]-2-hydroxyphenyl]-1-oxo-1,2-thiazolidin-3-one.

Molecular Properties

Compound Name5-[4-[4-[6-(2-ethoxyethoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]-2-hydroxyphenyl]-1-oxo-1,2-thiazolidin-3-one
PubChem CID71468558
Molecular FormulaC28H30N2O5S
Molecular Weight506.62 g/mol
Exact Mass506.19
IUPAC Name5-[4-[4-[6-(2-ethoxyethoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]-2-hydroxyphenyl]-1-oxo-1,2-thiazolidin-3-one
SMILESCCOCCOc1ccc(-c2cccc3c2CCC3c2ccc(C3CC(=O)NS3=O)c(O)c2)c(C)n1
InChIInChI=1S/C28H30N2O5S/c1-3-34-13-14-35-28-12-11-19(17(2)29-28)21-5-4-6-22-20(9-10-23(21)22)18-7-8-24(25(31)15-18)26-16-27(32)30-36(26)33/h4-8,11-12,15,20,26,31H,3,9-10,13-14,16H2,1-2H3,(H,30,32)
InChIKeySCATYLYJQNNXJQ-UHFFFAOYSA-N
XLogP4.48
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.62
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[6-(2-ethoxyethoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]-2-hydroxyphenyl]-1-oxo-1,2-thiazolidin-3-one?
The IUPAC name of 5-[4-[4-[6-(2-ethoxyethoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]-2-hydroxyphenyl]-1-oxo-1,2-thiazolidin-3-one (CID 71468558) is 5-[4-[4-[6-(2-ethoxyethoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]-2-hydroxyphenyl]-1-oxo-1,2-thiazolidin-3-one.
What is the SMILES notation for 5-[4-[4-[6-(2-ethoxyethoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]-2-hydroxyphenyl]-1-oxo-1,2-thiazolidin-3-one?
The canonical SMILES for 5-[4-[4-[6-(2-ethoxyethoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]-2-hydroxyphenyl]-1-oxo-1,2-thiazolidin-3-one is CCOCCOc1ccc(-c2cccc3c2CCC3c2ccc(C3CC(=O)NS3=O)c(O)c2)c(C)n1.
What is the InChIKey of 5-[4-[4-[6-(2-ethoxyethoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]-2-hydroxyphenyl]-1-oxo-1,2-thiazolidin-3-one?
The InChIKey is SCATYLYJQNNXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5S/c1-3-34-13-14-35-28-12-11-19(17(2)29-28)21-5-4-6-22-20(9-10-23(21)22)18-7-8-24(25(31)15-18)26-16-27(32)30-36(26)33/h4-8,11-12,15,20,26,31H,3,9-10,13-14,16H2,1-2H3,(H,30,32).
What are the key properties of 5-[4-[4-[6-(2-ethoxyethoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]-2-hydroxyphenyl]-1-oxo-1,2-thiazolidin-3-one?
5-[4-[4-[6-(2-ethoxyethoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]-2-hydroxyphenyl]-1-oxo-1,2-thiazolidin-3-one has a molecular weight of 506.62 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[6-(2-ethoxyethoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]-2-hydroxyphenyl]-1-oxo-1,2-thiazolidin-3-one is sourced from PubChem (CID 71468558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).