3-[3-[1-hydroxy-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]-2-methoxyphenyl]-5-[[4-[2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C38H36N2O9S2 — CID 123749764

IUPAC3-[3-[1-hydroxy-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]-2-methoxyphenyl]-5-[[4-[2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1c(C(O)COc2ccc(Cc3sc(=O)[nH]c3O)cc2)cccc1N1C(=O)SC(Cc2ccc(OCC(O)c3cccc(C)c3)cc2)C1=O
InChIInChI=1S/C38H36N2O9S2/c1-22-5-3-6-25(17-22)30(41)20-48-26-15-11-24(12-16-26)19-33-36(44)40(38(46)51-33)29-8-4-7-28(34(29)47-2)31(42)21-49-27-13-9-23(10-14-27)18-32-35(43)39-37(45)50-32/h3-17,30-31,33,41-43H,18-21H2,1-2H3,(H,39,45)
InChIKeyPKFXEYDNBMLCCX-UHFFFAOYSA-N
MW728.85 g/mol
LogP6.09
Rot. Bonds14

About 3-[3-[1-hydroxy-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]-2-methoxyphenyl]-5-[[4-[2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

3-[3-[1-hydroxy-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]-2-methoxyphenyl]-5-[[4-[2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 123749764) has the molecular formula C38H36N2O9S2 and a molecular weight of 728.85 g/mol. Its IUPAC name is 3-[3-[1-hydroxy-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]-2-methoxyphenyl]-5-[[4-[2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[3-[1-hydroxy-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]-2-methoxyphenyl]-5-[[4-[2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID123749764
Molecular FormulaC38H36N2O9S2
Molecular Weight728.85 g/mol
Exact Mass728.19
IUPAC Name3-[3-[1-hydroxy-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]-2-methoxyphenyl]-5-[[4-[2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1c(C(O)COc2ccc(Cc3sc(=O)[nH]c3O)cc2)cccc1N1C(=O)SC(Cc2ccc(OCC(O)c3cccc(C)c3)cc2)C1=O
InChIInChI=1S/C38H36N2O9S2/c1-22-5-3-6-25(17-22)30(41)20-48-26-15-11-24(12-16-26)19-33-36(44)40(38(46)51-33)29-8-4-7-28(34(29)47-2)31(42)21-49-27-13-9-23(10-14-27)18-32-35(43)39-37(45)50-32/h3-17,30-31,33,41-43H,18-21H2,1-2H3,(H,39,45)
InChIKeyPKFXEYDNBMLCCX-UHFFFAOYSA-N
XLogP6.09
TPSA158.62 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500728.85
LogP ≤ 56.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[3-[1-hydroxy-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]-2-methoxyphenyl]-5-[[4-[2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-hydroxy-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]-2-methoxyphenyl]-5-[[4-[2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[3-[1-hydroxy-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]-2-methoxyphenyl]-5-[[4-[2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 123749764) is 3-[3-[1-hydroxy-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]-2-methoxyphenyl]-5-[[4-[2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[3-[1-hydroxy-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]-2-methoxyphenyl]-5-[[4-[2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[3-[1-hydroxy-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]-2-methoxyphenyl]-5-[[4-[2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is COc1c(C(O)COc2ccc(Cc3sc(=O)[nH]c3O)cc2)cccc1N1C(=O)SC(Cc2ccc(OCC(O)c3cccc(C)c3)cc2)C1=O.
What is the InChIKey of 3-[3-[1-hydroxy-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]-2-methoxyphenyl]-5-[[4-[2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is PKFXEYDNBMLCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N2O9S2/c1-22-5-3-6-25(17-22)30(41)20-48-26-15-11-24(12-16-26)19-33-36(44)40(38(46)51-33)29-8-4-7-28(34(29)47-2)31(42)21-49-27-13-9-23(10-14-27)18-32-35(43)39-37(45)50-32/h3-17,30-31,33,41-43H,18-21H2,1-2H3,(H,39,45).
What are the key properties of 3-[3-[1-hydroxy-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]-2-methoxyphenyl]-5-[[4-[2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
3-[3-[1-hydroxy-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]-2-methoxyphenyl]-5-[[4-[2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 728.85 g/mol, XLogP of 6.09, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-hydroxy-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]-2-methoxyphenyl]-5-[[4-[2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 123749764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).