5-[[4-[2-[3-[5-[[4-[2-(3-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]-2-hydroxy-4-oxo-1,3-thiazolidin-3-yl]-2-methoxyphenyl]-2-hydroxyethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one

C37H35ClN2O9S2 — CID 123390588

IUPAC5-[[4-[2-[3-[5-[[4-[2-(3-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]-2-hydroxy-4-oxo-1,3-thiazolidin-3-yl]-2-methoxyphenyl]-2-hydroxyethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
SMILESCOc1c(C(O)COc2ccc(Cc3sc(=O)[nH]c3O)cc2)cccc1N1C(=O)C(Cc2ccc(OCC(O)c3cccc(Cl)c3)cc2)SC1O
InChIInChI=1S/C37H35ClN2O9S2/c1-47-33-27(30(42)20-49-26-12-8-21(9-13-26)16-31-34(43)39-36(45)50-31)6-3-7-28(33)40-35(44)32(51-37(40)46)17-22-10-14-25(15-11-22)48-19-29(41)23-4-2-5-24(38)18-23/h2-15,18,29-30,32,37,41-43,46H,16-17,19-20H2,1H3,(H,39,45)
InChIKeyLLZKYRVMBXJOOG-UHFFFAOYSA-N
MW751.28 g/mol
LogP5.59
Rot. Bonds14

About 5-[[4-[2-[3-[5-[[4-[2-(3-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]-2-hydroxy-4-oxo-1,3-thiazolidin-3-yl]-2-methoxyphenyl]-2-hydroxyethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one

5-[[4-[2-[3-[5-[[4-[2-(3-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]-2-hydroxy-4-oxo-1,3-thiazolidin-3-yl]-2-methoxyphenyl]-2-hydroxyethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one (PubChem CID 123390588) has the molecular formula C37H35ClN2O9S2 and a molecular weight of 751.28 g/mol. Its IUPAC name is 5-[[4-[2-[3-[5-[[4-[2-(3-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]-2-hydroxy-4-oxo-1,3-thiazolidin-3-yl]-2-methoxyphenyl]-2-hydroxyethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name5-[[4-[2-[3-[5-[[4-[2-(3-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]-2-hydroxy-4-oxo-1,3-thiazolidin-3-yl]-2-methoxyphenyl]-2-hydroxyethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
PubChem CID123390588
Molecular FormulaC37H35ClN2O9S2
Molecular Weight751.28 g/mol
Exact Mass750.15
IUPAC Name5-[[4-[2-[3-[5-[[4-[2-(3-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]-2-hydroxy-4-oxo-1,3-thiazolidin-3-yl]-2-methoxyphenyl]-2-hydroxyethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
SMILESCOc1c(C(O)COc2ccc(Cc3sc(=O)[nH]c3O)cc2)cccc1N1C(=O)C(Cc2ccc(OCC(O)c3cccc(Cl)c3)cc2)SC1O
InChIInChI=1S/C37H35ClN2O9S2/c1-47-33-27(30(42)20-49-26-12-8-21(9-13-26)16-31-34(43)39-36(45)50-31)6-3-7-28(33)40-35(44)32(51-37(40)46)17-22-10-14-25(15-11-22)48-19-29(41)23-4-2-5-24(38)18-23/h2-15,18,29-30,32,37,41-43,46H,16-17,19-20H2,1H3,(H,39,45)
InChIKeyLLZKYRVMBXJOOG-UHFFFAOYSA-N
XLogP5.59
TPSA161.78 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500751.28
LogP ≤ 55.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 5-[[4-[2-[3-[5-[[4-[2-(3-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]-2-hydroxy-4-oxo-1,3-thiazolidin-3-yl]-2-methoxyphenyl]-2-hydroxyethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[3-[5-[[4-[2-(3-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]-2-hydroxy-4-oxo-1,3-thiazolidin-3-yl]-2-methoxyphenyl]-2-hydroxyethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one?
The IUPAC name of 5-[[4-[2-[3-[5-[[4-[2-(3-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]-2-hydroxy-4-oxo-1,3-thiazolidin-3-yl]-2-methoxyphenyl]-2-hydroxyethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one (CID 123390588) is 5-[[4-[2-[3-[5-[[4-[2-(3-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]-2-hydroxy-4-oxo-1,3-thiazolidin-3-yl]-2-methoxyphenyl]-2-hydroxyethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one.
What is the SMILES notation for 5-[[4-[2-[3-[5-[[4-[2-(3-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]-2-hydroxy-4-oxo-1,3-thiazolidin-3-yl]-2-methoxyphenyl]-2-hydroxyethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one?
The canonical SMILES for 5-[[4-[2-[3-[5-[[4-[2-(3-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]-2-hydroxy-4-oxo-1,3-thiazolidin-3-yl]-2-methoxyphenyl]-2-hydroxyethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one is COc1c(C(O)COc2ccc(Cc3sc(=O)[nH]c3O)cc2)cccc1N1C(=O)C(Cc2ccc(OCC(O)c3cccc(Cl)c3)cc2)SC1O.
What is the InChIKey of 5-[[4-[2-[3-[5-[[4-[2-(3-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]-2-hydroxy-4-oxo-1,3-thiazolidin-3-yl]-2-methoxyphenyl]-2-hydroxyethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one?
The InChIKey is LLZKYRVMBXJOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35ClN2O9S2/c1-47-33-27(30(42)20-49-26-12-8-21(9-13-26)16-31-34(43)39-36(45)50-31)6-3-7-28(33)40-35(44)32(51-37(40)46)17-22-10-14-25(15-11-22)48-19-29(41)23-4-2-5-24(38)18-23/h2-15,18,29-30,32,37,41-43,46H,16-17,19-20H2,1H3,(H,39,45).
What are the key properties of 5-[[4-[2-[3-[5-[[4-[2-(3-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]-2-hydroxy-4-oxo-1,3-thiazolidin-3-yl]-2-methoxyphenyl]-2-hydroxyethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one?
5-[[4-[2-[3-[5-[[4-[2-(3-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]-2-hydroxy-4-oxo-1,3-thiazolidin-3-yl]-2-methoxyphenyl]-2-hydroxyethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one has a molecular weight of 751.28 g/mol, XLogP of 5.59, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[3-[5-[[4-[2-(3-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]-2-hydroxy-4-oxo-1,3-thiazolidin-3-yl]-2-methoxyphenyl]-2-hydroxyethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one is sourced from PubChem (CID 123390588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).