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

C20H20N2O3S — CID 89332455

IUPAC5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-4-methylidene-1,3-thiazolidin-2-one
SMILESC=C1NC(=O)SC1Cc1ccc(OCC(=O)c2ccc(CC)cn2)cc1
InChIInChI=1S/C20H20N2O3S/c1-3-14-6-9-17(21-11-14)18(23)12-25-16-7-4-15(5-8-16)10-19-13(2)22-20(24)26-19/h4-9,11,19H,2-3,10,12H2,1H3,(H,22,24)
InChIKeyBIHOKSLEGAYWIV-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.79
Rot. Bonds7

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

5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-4-methylidene-1,3-thiazolidin-2-one (PubChem CID 89332455) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-4-methylidene-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-4-methylidene-1,3-thiazolidin-2-one
PubChem CID89332455
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-4-methylidene-1,3-thiazolidin-2-one
SMILESC=C1NC(=O)SC1Cc1ccc(OCC(=O)c2ccc(CC)cn2)cc1
InChIInChI=1S/C20H20N2O3S/c1-3-14-6-9-17(21-11-14)18(23)12-25-16-7-4-15(5-8-16)10-19-13(2)22-20(24)26-19/h4-9,11,19H,2-3,10,12H2,1H3,(H,22,24)
InChIKeyBIHOKSLEGAYWIV-UHFFFAOYSA-N
XLogP3.79
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-4-methylidene-1,3-thiazolidin-2-one?
The IUPAC name of 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-4-methylidene-1,3-thiazolidin-2-one (CID 89332455) is 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-4-methylidene-1,3-thiazolidin-2-one.
What is the SMILES notation for 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-4-methylidene-1,3-thiazolidin-2-one?
The canonical SMILES for 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-4-methylidene-1,3-thiazolidin-2-one is C=C1NC(=O)SC1Cc1ccc(OCC(=O)c2ccc(CC)cn2)cc1.
What is the InChIKey of 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-4-methylidene-1,3-thiazolidin-2-one?
The InChIKey is BIHOKSLEGAYWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-3-14-6-9-17(21-11-14)18(23)12-25-16-7-4-15(5-8-16)10-19-13(2)22-20(24)26-19/h4-9,11,19H,2-3,10,12H2,1H3,(H,22,24).
What are the key properties of 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-4-methylidene-1,3-thiazolidin-2-one?
5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-4-methylidene-1,3-thiazolidin-2-one has a molecular weight of 368.46 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-4-methylidene-1,3-thiazolidin-2-one is sourced from PubChem (CID 89332455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).