4-cyclobutylidene-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidin-2-one

C24H28N2O2S — CID 130307913

IUPAC4-cyclobutylidene-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidin-2-one
SMILESCCc1ccc(CCOc2ccc(CC3(C)SC(=O)NC3=C3CCC3)cc2)nc1
InChIInChI=1S/C24H28N2O2S/c1-3-17-7-10-20(25-16-17)13-14-28-21-11-8-18(9-12-21)15-24(2)22(19-5-4-6-19)26-23(27)29-24/h7-12,16H,3-6,13-15H2,1-2H3,(H,26,27)
InChIKeyYMUCOOKCELHXKV-UHFFFAOYSA-N
MW408.57 g/mol
LogP5.46
Rot. Bonds7

About 4-cyclobutylidene-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidin-2-one

4-cyclobutylidene-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidin-2-one (PubChem CID 130307913) has the molecular formula C24H28N2O2S and a molecular weight of 408.57 g/mol. Its IUPAC name is 4-cyclobutylidene-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name4-cyclobutylidene-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidin-2-one
PubChem CID130307913
Molecular FormulaC24H28N2O2S
Molecular Weight408.57 g/mol
Exact Mass408.19
IUPAC Name4-cyclobutylidene-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidin-2-one
SMILESCCc1ccc(CCOc2ccc(CC3(C)SC(=O)NC3=C3CCC3)cc2)nc1
InChIInChI=1S/C24H28N2O2S/c1-3-17-7-10-20(25-16-17)13-14-28-21-11-8-18(9-12-21)15-24(2)22(19-5-4-6-19)26-23(27)29-24/h7-12,16H,3-6,13-15H2,1-2H3,(H,26,27)
InChIKeyYMUCOOKCELHXKV-UHFFFAOYSA-N
XLogP5.46
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.57
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclobutylidene-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidin-2-one?
The IUPAC name of 4-cyclobutylidene-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidin-2-one (CID 130307913) is 4-cyclobutylidene-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidin-2-one.
What is the SMILES notation for 4-cyclobutylidene-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidin-2-one?
The canonical SMILES for 4-cyclobutylidene-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidin-2-one is CCc1ccc(CCOc2ccc(CC3(C)SC(=O)NC3=C3CCC3)cc2)nc1.
What is the InChIKey of 4-cyclobutylidene-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidin-2-one?
The InChIKey is YMUCOOKCELHXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2S/c1-3-17-7-10-20(25-16-17)13-14-28-21-11-8-18(9-12-21)15-24(2)22(19-5-4-6-19)26-23(27)29-24/h7-12,16H,3-6,13-15H2,1-2H3,(H,26,27).
What are the key properties of 4-cyclobutylidene-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidin-2-one?
4-cyclobutylidene-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidin-2-one has a molecular weight of 408.57 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutylidene-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidin-2-one is sourced from PubChem (CID 130307913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).