(5S)-5-[[4-[2-[5-(1,1-dideuterioethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione

C20H22N2O3S — CID 165055257

IUPAC(5S)-5-[[4-[2-[5-(1,1-dideuterioethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione
SMILES[2H]C([2H])(C)c1ccc(CCOc2ccc(C[C@]3(C)SC(=O)NC3=O)cc2)nc1
InChIInChI=1S/C20H22N2O3S/c1-3-14-4-7-16(21-13-14)10-11-25-17-8-5-15(6-9-17)12-20(2)18(23)22-19(24)26-20/h4-9,13H,3,10-12H2,1-2H3,(H,22,23,24)/t20-/m0/s1/i3D2
InChIKeyQHSJOZHXZHWYBU-FNAUIMMYSA-N
MW372.49 g/mol
LogP3.55
Rot. Bonds7

About (5S)-5-[[4-[2-[5-(1,1-dideuterioethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione

(5S)-5-[[4-[2-[5-(1,1-dideuterioethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione (PubChem CID 165055257) has the molecular formula C20H22N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is (5S)-5-[[4-[2-[5-(1,1-dideuterioethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[[4-[2-[5-(1,1-dideuterioethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione
PubChem CID165055257
Molecular FormulaC20H22N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name(5S)-5-[[4-[2-[5-(1,1-dideuterioethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione
SMILES[2H]C([2H])(C)c1ccc(CCOc2ccc(C[C@]3(C)SC(=O)NC3=O)cc2)nc1
InChIInChI=1S/C20H22N2O3S/c1-3-14-4-7-16(21-13-14)10-11-25-17-8-5-15(6-9-17)12-20(2)18(23)22-19(24)26-20/h4-9,13H,3,10-12H2,1-2H3,(H,22,23,24)/t20-/m0/s1/i3D2
InChIKeyQHSJOZHXZHWYBU-FNAUIMMYSA-N
XLogP3.55
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(5S)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]mercury
CID 163894147
4-cyclobutylidene-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidin-2-one
CID 130307913
(5R)-5-deuterio-5-[[4-[2-[5-(1,1,2,2,2-pentadeuterioethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 168838042
(5S)-5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-5-methyl-2-methylidene-1,3-thiazolidin-4-one;(5R)-5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione;2-[6-[2-[4-[[(5R)-5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]ethyl]-3-pyridinyl]acetic acid;2-[6-[2-[4-[[(5S)-5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]ethyl]-3-pyridinyl]acetic acid;1-[6-[2-[4-[[(5S)-5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]ethyl]-3-pyridinyl]ethyl benzoate;1-[6-[2-[4-[[(5R)-5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]ethyl]-3-pyridinyl]ethyl benzoate
CID 159691920
5-[[4-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione
CID 158311508
CID 87897089
CID 87897089
(5E)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 14211277
5-[[4-[2-(5-fluoroindazol-2-yl)ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione
CID 46175712
(5Z)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydron;chloride
CID 87789988
5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2-hydroxy-1,3-thiazolidin-4-one
CID 123189296
4-[1-[6-[2-[5-[[4-[2-(2,2-dimethylpropanoyloxy)-2-(6-ethyl-3-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]ethyl]-3-pyridinyl]-2-[4-[(5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid
CID 123502578
(5S)-5-[[4-[2-[5-[(1S)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 40636986

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[4-[2-[5-(1,1-dideuterioethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5S)-5-[[4-[2-[5-(1,1-dideuterioethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione (CID 165055257) is (5S)-5-[[4-[2-[5-(1,1-dideuterioethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[[4-[2-[5-(1,1-dideuterioethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[[4-[2-[5-(1,1-dideuterioethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione is [2H]C([2H])(C)c1ccc(CCOc2ccc(C[C@]3(C)SC(=O)NC3=O)cc2)nc1.
What is the InChIKey of (5S)-5-[[4-[2-[5-(1,1-dideuterioethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione?
The InChIKey is QHSJOZHXZHWYBU-FNAUIMMYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-3-14-4-7-16(21-13-14)10-11-25-17-8-5-15(6-9-17)12-20(2)18(23)22-19(24)26-20/h4-9,13H,3,10-12H2,1-2H3,(H,22,23,24)/t20-/m0/s1/i3D2.
What are the key properties of (5S)-5-[[4-[2-[5-(1,1-dideuterioethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione?
(5S)-5-[[4-[2-[5-(1,1-dideuterioethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione has a molecular weight of 372.49 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[4-[2-[5-(1,1-dideuterioethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 165055257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).