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

C37H32N4O8S2 — CID 123651581

IUPAC5-[[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
SMILESCCc1ccc(C(=O)COc2ccc(Cc3sc(=O)n(Cc4ccc(C(=O)COc5ccc(Cc6sc(=O)[nH]c6O)cc5)nc4)c3O)cc2)nc1
InChIInChI=1S/C37H32N4O8S2/c1-2-22-7-13-28(38-17-22)30(42)20-48-27-11-5-24(6-12-27)16-33-35(45)41(37(47)51-33)19-25-8-14-29(39-18-25)31(43)21-49-26-9-3-23(4-10-26)15-32-34(44)40-36(46)50-32/h3-14,17-18,44-45H,2,15-16,19-21H2,1H3,(H,40,46)
InChIKeyKNJWMUWZPQLXFF-UHFFFAOYSA-N
MW724.82 g/mol
LogP5.18
Rot. Bonds15

About 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

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 (PubChem CID 123651581) has the molecular formula C37H32N4O8S2 and a molecular weight of 724.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[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
PubChem CID123651581
Molecular FormulaC37H32N4O8S2
Molecular Weight724.82 g/mol
Exact Mass724.17
IUPAC Name5-[[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
SMILESCCc1ccc(C(=O)COc2ccc(Cc3sc(=O)n(Cc4ccc(C(=O)COc5ccc(Cc6sc(=O)[nH]c6O)cc5)nc4)c3O)cc2)nc1
InChIInChI=1S/C37H32N4O8S2/c1-2-22-7-13-28(38-17-22)30(42)20-48-27-11-5-24(6-12-27)16-33-35(45)41(37(47)51-33)19-25-8-14-29(39-18-25)31(43)21-49-26-9-3-23(4-10-26)15-32-34(44)40-36(46)50-32/h3-14,17-18,44-45H,2,15-16,19-21H2,1H3,(H,40,46)
InChIKeyKNJWMUWZPQLXFF-UHFFFAOYSA-N
XLogP5.18
TPSA173.70 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.82
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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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
[1-(5-ethyl-2-pyridinyl)-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] formate
CID 54567968
4-hydroxy-5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methyl]-3H-1,3-thiazol-2-one
CID 90835967
cyclopentyl [5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]methyl carbonate
CID 91486890
5-[(4-hexoxyphenyl)methyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 54287264
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
1-(4-ethyl-2-pyridinyl)-3-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]urea
CID 91274410
[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]methyl 2,2-dimethylpentanoate
CID 123992679
ethane;1-(5-ethyl-2-pyridinyl)-2-(4-methylphenoxy)ethanone;1,3-thiazolidine-2,4-dione
CID 144721182
potassium 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione
CID 53354338
4-hydroxy-5-[[4-(2-oxo-3-prop-1-enylhexa-3,5-dienoxy)phenyl]methyl]-3H-1,3-thiazol-2-one
CID 123974400
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1ccc(C(=O)COc2ccc(Cc3sc(=O)n(Cc4ccc(C(=O)COc5ccc(Cc6sc(=O)[nH]c6O)cc5)nc4)c3O)cc2)nc1.
What is the InChIKey of 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?
The InChIKey is KNJWMUWZPQLXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N4O8S2/c1-2-22-7-13-28(38-17-22)30(42)20-48-27-11-5-24(6-12-27)16-33-35(45)41(37(47)51-33)19-25-8-14-29(39-18-25)31(43)21-49-26-9-3-23(4-10-26)15-32-34(44)40-36(46)50-32/h3-14,17-18,44-45H,2,15-16,19-21H2,1H3,(H,40,46).
What are the key properties of 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?
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 has a molecular weight of 724.82 g/mol, XLogP of 5.18, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123651581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).