[1-(5-ethyl-2-pyridinyl)-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] formate

C20H20N2O5S — CID 54567968

IUPAC[1-(5-ethyl-2-pyridinyl)-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] formate
SMILESCCc1ccc(C(COc2ccc(Cc3sc(=O)[nH]c3O)cc2)OC=O)nc1
InChIInChI=1S/C20H20N2O5S/c1-2-13-5-8-16(21-10-13)17(27-12-23)11-26-15-6-3-14(4-7-15)9-18-19(24)22-20(25)28-18/h3-8,10,12,17,24H,2,9,11H2,1H3,(H,22,25)
InChIKeyZVELMLILPSKWGM-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.98
Rot. Bonds9

About [1-(5-ethyl-2-pyridinyl)-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] formate

[1-(5-ethyl-2-pyridinyl)-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] formate (PubChem CID 54567968) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is [1-(5-ethyl-2-pyridinyl)-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] formate.

Molecular Properties

Compound Name[1-(5-ethyl-2-pyridinyl)-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] formate
PubChem CID54567968
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name[1-(5-ethyl-2-pyridinyl)-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] formate
SMILESCCc1ccc(C(COc2ccc(Cc3sc(=O)[nH]c3O)cc2)OC=O)nc1
InChIInChI=1S/C20H20N2O5S/c1-2-13-5-8-16(21-10-13)17(27-12-23)11-26-15-6-3-14(4-7-15)9-18-19(24)22-20(25)28-18/h3-8,10,12,17,24H,2,9,11H2,1H3,(H,22,25)
InChIKeyZVELMLILPSKWGM-UHFFFAOYSA-N
XLogP2.98
TPSA101.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] acetate
CID 123652058
5-[(4-hexoxyphenyl)methyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 54287264
4-hydroxy-5-[[4-[(2S)-2-hydroxy-2-phenylethoxy]phenyl]methyl]-3H-1,3-thiazol-2-one
CID 123370768
5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-4-hydroxy-3-[[6-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-1,3-thiazol-2-one
CID 123651581
4-hydroxy-5-[[4-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]methyl]phenyl]methyl]-3H-1,3-thiazol-2-one
CID 90913449
[4-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]phenyl] methanesulfonate
CID 54388556
1-(4-ethyl-2-pyridinyl)-3-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]urea
CID 91274410
3-(4-ethyl-2-pyridinyl)-1-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]-1-methylurea
CID 91139014
5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-(1-hydroxyethoxy)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 130308111
4-hydroxy-5-[[4-(2-oxo-3-prop-1-enylhexa-3,5-dienoxy)phenyl]methyl]-3H-1,3-thiazol-2-one
CID 123974400
4-hydroxy-5-[[4-[2-(pyridin-2-ylmethylideneamino)oxyethoxy]phenyl]methyl]-3H-1,3-thiazol-2-one
CID 54066721
4-hydroxy-5-[[4-(3-methylphenoxy)phenyl]methyl]-3H-1,3-thiazol-2-one
CID 91934058

Frequently Asked Questions

What is the IUPAC name of [1-(5-ethyl-2-pyridinyl)-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] formate?
The IUPAC name of [1-(5-ethyl-2-pyridinyl)-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] formate (CID 54567968) is [1-(5-ethyl-2-pyridinyl)-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] formate.
What is the SMILES notation for [1-(5-ethyl-2-pyridinyl)-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] formate?
The canonical SMILES for [1-(5-ethyl-2-pyridinyl)-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] formate is CCc1ccc(C(COc2ccc(Cc3sc(=O)[nH]c3O)cc2)OC=O)nc1.
What is the InChIKey of [1-(5-ethyl-2-pyridinyl)-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] formate?
The InChIKey is ZVELMLILPSKWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-2-13-5-8-16(21-10-13)17(27-12-23)11-26-15-6-3-14(4-7-15)9-18-19(24)22-20(25)28-18/h3-8,10,12,17,24H,2,9,11H2,1H3,(H,22,25).
What are the key properties of [1-(5-ethyl-2-pyridinyl)-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] formate?
[1-(5-ethyl-2-pyridinyl)-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] formate has a molecular weight of 400.46 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-ethyl-2-pyridinyl)-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] formate is sourced from PubChem (CID 54567968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).