(5R)-5-deuterio-5-[[4-[2-[5-(1,1,2,2,2-pentadeuterioethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C19H20N2O3S — CID 168838042

IUPAC(5R)-5-deuterio-5-[[4-[2-[5-(1,1,2,2,2-pentadeuterioethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILES[2H]C([2H])([2H])C([2H])([2H])c1ccc(CCOc2ccc(C[C@@]3([2H])SC(=O)NC3=O)cc2)nc1
InChIInChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)/t17-/m1/s1/i1D3,2D2,17D
InChIKeyHYAFETHFCAUJAY-CPOJVRQXSA-N
MW362.48 g/mol
LogP3.16
Rot. Bonds8

About (5R)-5-deuterio-5-[[4-[2-[5-(1,1,2,2,2-pentadeuterioethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

(5R)-5-deuterio-5-[[4-[2-[5-(1,1,2,2,2-pentadeuterioethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 168838042) has the molecular formula C19H20N2O3S and a molecular weight of 362.48 g/mol. Its IUPAC name is (5R)-5-deuterio-5-[[4-[2-[5-(1,1,2,2,2-pentadeuterioethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-deuterio-5-[[4-[2-[5-(1,1,2,2,2-pentadeuterioethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID168838042
Molecular FormulaC19H20N2O3S
Molecular Weight362.48 g/mol
Exact Mass362.16
IUPAC Name(5R)-5-deuterio-5-[[4-[2-[5-(1,1,2,2,2-pentadeuterioethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILES[2H]C([2H])([2H])C([2H])([2H])c1ccc(CCOc2ccc(C[C@@]3([2H])SC(=O)NC3=O)cc2)nc1
InChIInChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)/t17-/m1/s1/i1D3,2D2,17D
InChIKeyHYAFETHFCAUJAY-CPOJVRQXSA-N
XLogP3.16
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.16
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

CID 87897089
CID 87897089
(5S)-5-[[4-[2-[5-[(1S)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;(5R)-5-[[4-[2-[5-[(1S)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 144936621
(5S)-5-[[4-[2-[5-[(1S)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 40636986
(5S)-5-[[4-[2-[5-(1,1-dideuterioethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione
CID 165055257
bis[2-amino-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4,5-dihydro-1,3-thiazol-4-yl]methanone
CID 175486139
3-acetyl-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 58579208
5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2-hydroxy-1,3-thiazolidin-4-one
CID 123189296
(2R,3S)-2,3-dibenzoyloxybutanedioic acid;5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 50913271
tert-butyl 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate
CID 56947424
[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]phosphonic acid
CID 56947425
1-[6-[2-[4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]ethyl]-3-pyridinyl]ethyl benzoate
CID 118430002
5-[[4-[2-(4,6-dimethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 14546516

Frequently Asked Questions

What is the IUPAC name of (5R)-5-deuterio-5-[[4-[2-[5-(1,1,2,2,2-pentadeuterioethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (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) is (5R)-5-deuterio-5-[[4-[2-[5-(1,1,2,2,2-pentadeuterioethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-deuterio-5-[[4-[2-[5-(1,1,2,2,2-pentadeuterioethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5R)-5-deuterio-5-[[4-[2-[5-(1,1,2,2,2-pentadeuterioethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is [2H]C([2H])([2H])C([2H])([2H])c1ccc(CCOc2ccc(C[C@@]3([2H])SC(=O)NC3=O)cc2)nc1.
What is the InChIKey of (5R)-5-deuterio-5-[[4-[2-[5-(1,1,2,2,2-pentadeuterioethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is HYAFETHFCAUJAY-CPOJVRQXSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)/t17-/m1/s1/i1D3,2D2,17D.
What are the key properties of (5R)-5-deuterio-5-[[4-[2-[5-(1,1,2,2,2-pentadeuterioethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
(5R)-5-deuterio-5-[[4-[2-[5-(1,1,2,2,2-pentadeuterioethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 362.48 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-deuterio-5-[[4-[2-[5-(1,1,2,2,2-pentadeuterioethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 168838042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).