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

C37H33ClN2O8S2 — CID 123398732

IUPAC5-[[4-[2-(3-chlorophenyl)ethoxy]phenyl]methyl]-3-[3-[1-hydroxy-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]-2-methoxyphenyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1c(C(O)COc2ccc(Cc3sc(=O)[nH]c3O)cc2)cccc1N1C(=O)SC(Cc2ccc(OCCc3cccc(Cl)c3)cc2)C1=O
InChIInChI=1S/C37H33ClN2O8S2/c1-46-33-28(30(41)21-48-27-14-10-23(11-15-27)19-31-34(42)39-36(44)49-31)6-3-7-29(33)40-35(43)32(50-37(40)45)20-24-8-12-26(13-9-24)47-17-16-22-4-2-5-25(38)18-22/h2-15,18,30,32,41-42H,16-17,19-21H2,1H3,(H,39,44)
InChIKeyXUGATRBPUQQLNF-UHFFFAOYSA-N
MW733.26 g/mol
LogP6.94
Rot. Bonds14

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

5-[[4-[2-(3-chlorophenyl)ethoxy]phenyl]methyl]-3-[3-[1-hydroxy-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]-2-methoxyphenyl]-1,3-thiazolidine-2,4-dione (PubChem CID 123398732) has the molecular formula C37H33ClN2O8S2 and a molecular weight of 733.26 g/mol. Its IUPAC name is 5-[[4-[2-(3-chlorophenyl)ethoxy]phenyl]methyl]-3-[3-[1-hydroxy-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]-2-methoxyphenyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-(3-chlorophenyl)ethoxy]phenyl]methyl]-3-[3-[1-hydroxy-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]-2-methoxyphenyl]-1,3-thiazolidine-2,4-dione
PubChem CID123398732
Molecular FormulaC37H33ClN2O8S2
Molecular Weight733.26 g/mol
Exact Mass732.14
IUPAC Name5-[[4-[2-(3-chlorophenyl)ethoxy]phenyl]methyl]-3-[3-[1-hydroxy-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]-2-methoxyphenyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1c(C(O)COc2ccc(Cc3sc(=O)[nH]c3O)cc2)cccc1N1C(=O)SC(Cc2ccc(OCCc3cccc(Cl)c3)cc2)C1=O
InChIInChI=1S/C37H33ClN2O8S2/c1-46-33-28(30(41)21-48-27-14-10-23(11-15-27)19-31-34(42)39-36(44)49-31)6-3-7-29(33)40-35(43)32(50-37(40)45)20-24-8-12-26(13-9-24)47-17-16-22-4-2-5-25(38)18-22/h2-15,18,30,32,41-42H,16-17,19-21H2,1H3,(H,39,44)
InChIKeyXUGATRBPUQQLNF-UHFFFAOYSA-N
XLogP6.94
TPSA138.39 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.26
LogP ≤ 56.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(3-chlorophenyl)ethoxy]phenyl]methyl]-3-[3-[1-hydroxy-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]-2-methoxyphenyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[2-(3-chlorophenyl)ethoxy]phenyl]methyl]-3-[3-[1-hydroxy-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]-2-methoxyphenyl]-1,3-thiazolidine-2,4-dione (CID 123398732) is 5-[[4-[2-(3-chlorophenyl)ethoxy]phenyl]methyl]-3-[3-[1-hydroxy-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]-2-methoxyphenyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[2-(3-chlorophenyl)ethoxy]phenyl]methyl]-3-[3-[1-hydroxy-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]-2-methoxyphenyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[2-(3-chlorophenyl)ethoxy]phenyl]methyl]-3-[3-[1-hydroxy-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]-2-methoxyphenyl]-1,3-thiazolidine-2,4-dione is COc1c(C(O)COc2ccc(Cc3sc(=O)[nH]c3O)cc2)cccc1N1C(=O)SC(Cc2ccc(OCCc3cccc(Cl)c3)cc2)C1=O.
What is the InChIKey of 5-[[4-[2-(3-chlorophenyl)ethoxy]phenyl]methyl]-3-[3-[1-hydroxy-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]-2-methoxyphenyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is XUGATRBPUQQLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33ClN2O8S2/c1-46-33-28(30(41)21-48-27-14-10-23(11-15-27)19-31-34(42)39-36(44)49-31)6-3-7-29(33)40-35(43)32(50-37(40)45)20-24-8-12-26(13-9-24)47-17-16-22-4-2-5-25(38)18-22/h2-15,18,30,32,41-42H,16-17,19-21H2,1H3,(H,39,44).
What are the key properties of 5-[[4-[2-(3-chlorophenyl)ethoxy]phenyl]methyl]-3-[3-[1-hydroxy-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]-2-methoxyphenyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[2-(3-chlorophenyl)ethoxy]phenyl]methyl]-3-[3-[1-hydroxy-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]-2-methoxyphenyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 733.26 g/mol, XLogP of 6.94, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(3-chlorophenyl)ethoxy]phenyl]methyl]-3-[3-[1-hydroxy-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]-2-methoxyphenyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 123398732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).