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

C38H35ClN2O8S2 — CID 123573769

IUPAC5-[[4-[2-(3-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]-3-[3-[1-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]propan-2-yl]-2-methoxyphenyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1c(C(C)COc2ccc(Cc3sc(=O)[nH]c3O)cc2)cccc1N1C(=O)SC(Cc2ccc(OCC(O)c3cccc(Cl)c3)cc2)C1=O
InChIInChI=1S/C38H35ClN2O8S2/c1-22(20-48-27-13-9-23(10-14-27)17-32-35(43)40-37(45)50-32)29-7-4-8-30(34(29)47-2)41-36(44)33(51-38(41)46)18-24-11-15-28(16-12-24)49-21-31(42)25-5-3-6-26(39)19-25/h3-16,19,22,31,33,42-43H,17-18,20-21H2,1-2H3,(H,40,45)
InChIKeyINNWBZLBBOFYQG-UHFFFAOYSA-N
MW747.29 g/mol
LogP7.50
Rot. Bonds14

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

5-[[4-[2-(3-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]-3-[3-[1-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]propan-2-yl]-2-methoxyphenyl]-1,3-thiazolidine-2,4-dione (PubChem CID 123573769) has the molecular formula C38H35ClN2O8S2 and a molecular weight of 747.29 g/mol. Its IUPAC name is 5-[[4-[2-(3-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]-3-[3-[1-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]propan-2-yl]-2-methoxyphenyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-(3-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]-3-[3-[1-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]propan-2-yl]-2-methoxyphenyl]-1,3-thiazolidine-2,4-dione
PubChem CID123573769
Molecular FormulaC38H35ClN2O8S2
Molecular Weight747.29 g/mol
Exact Mass746.15
IUPAC Name5-[[4-[2-(3-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]-3-[3-[1-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]propan-2-yl]-2-methoxyphenyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1c(C(C)COc2ccc(Cc3sc(=O)[nH]c3O)cc2)cccc1N1C(=O)SC(Cc2ccc(OCC(O)c3cccc(Cl)c3)cc2)C1=O
InChIInChI=1S/C38H35ClN2O8S2/c1-22(20-48-27-13-9-23(10-14-27)17-32-35(43)40-37(45)50-32)29-7-4-8-30(34(29)47-2)41-36(44)33(51-38(41)46)18-24-11-15-28(16-12-24)49-21-31(42)25-5-3-6-26(39)19-25/h3-16,19,22,31,33,42-43H,17-18,20-21H2,1-2H3,(H,40,45)
InChIKeyINNWBZLBBOFYQG-UHFFFAOYSA-N
XLogP7.50
TPSA138.39 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.29
LogP ≤ 57.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(3-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]-3-[3-[1-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]propan-2-yl]-2-methoxyphenyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[2-(3-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]-3-[3-[1-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]propan-2-yl]-2-methoxyphenyl]-1,3-thiazolidine-2,4-dione (CID 123573769) is 5-[[4-[2-(3-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]-3-[3-[1-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]propan-2-yl]-2-methoxyphenyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[2-(3-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]-3-[3-[1-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]propan-2-yl]-2-methoxyphenyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[2-(3-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]-3-[3-[1-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]propan-2-yl]-2-methoxyphenyl]-1,3-thiazolidine-2,4-dione is COc1c(C(C)COc2ccc(Cc3sc(=O)[nH]c3O)cc2)cccc1N1C(=O)SC(Cc2ccc(OCC(O)c3cccc(Cl)c3)cc2)C1=O.
What is the InChIKey of 5-[[4-[2-(3-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]-3-[3-[1-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]propan-2-yl]-2-methoxyphenyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is INNWBZLBBOFYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35ClN2O8S2/c1-22(20-48-27-13-9-23(10-14-27)17-32-35(43)40-37(45)50-32)29-7-4-8-30(34(29)47-2)41-36(44)33(51-38(41)46)18-24-11-15-28(16-12-24)49-21-31(42)25-5-3-6-26(39)19-25/h3-16,19,22,31,33,42-43H,17-18,20-21H2,1-2H3,(H,40,45).
What are the key properties of 5-[[4-[2-(3-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]-3-[3-[1-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]propan-2-yl]-2-methoxyphenyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[2-(3-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]-3-[3-[1-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]propan-2-yl]-2-methoxyphenyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 747.29 g/mol, XLogP of 7.50, 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)-2-hydroxyethoxy]phenyl]methyl]-3-[3-[1-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]propan-2-yl]-2-methoxyphenyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 123573769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).