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

C38H35ClN2O8S2 — CID 123599637

IUPAC5-[[4-[2-(3-chlorophenyl)-3-hydroxypropoxy]phenyl]methyl]-3-[3-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]-2-methoxyphenyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1c(CCOc2ccc(Cc3sc(=O)[nH]c3O)cc2)cccc1N1C(=O)SC(Cc2ccc(OCC(CO)c3cccc(Cl)c3)cc2)C1=O
InChIInChI=1S/C38H35ClN2O8S2/c1-47-34-25(16-17-48-29-12-8-23(9-13-29)18-32-35(43)40-37(45)50-32)4-3-7-31(34)41-36(44)33(51-38(41)46)19-24-10-14-30(15-11-24)49-22-27(21-42)26-5-2-6-28(39)20-26/h2-15,20,27,33,42-43H,16-19,21-22H2,1H3,(H,40,45)
InChIKeyIQGXSZGONOMEFK-UHFFFAOYSA-N
MW747.29 g/mol
LogP6.98
Rot. Bonds15

About 5-[[4-[2-(3-chlorophenyl)-3-hydroxypropoxy]phenyl]methyl]-3-[3-[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)-3-hydroxypropoxy]phenyl]methyl]-3-[3-[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 123599637) has the molecular formula C38H35ClN2O8S2 and a molecular weight of 747.29 g/mol. Its IUPAC name is 5-[[4-[2-(3-chlorophenyl)-3-hydroxypropoxy]phenyl]methyl]-3-[3-[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)-3-hydroxypropoxy]phenyl]methyl]-3-[3-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]-2-methoxyphenyl]-1,3-thiazolidine-2,4-dione
PubChem CID123599637
Molecular FormulaC38H35ClN2O8S2
Molecular Weight747.29 g/mol
Exact Mass746.15
IUPAC Name5-[[4-[2-(3-chlorophenyl)-3-hydroxypropoxy]phenyl]methyl]-3-[3-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]-2-methoxyphenyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1c(CCOc2ccc(Cc3sc(=O)[nH]c3O)cc2)cccc1N1C(=O)SC(Cc2ccc(OCC(CO)c3cccc(Cl)c3)cc2)C1=O
InChIInChI=1S/C38H35ClN2O8S2/c1-47-34-25(16-17-48-29-12-8-23(9-13-29)18-32-35(43)40-37(45)50-32)4-3-7-31(34)41-36(44)33(51-38(41)46)19-24-10-14-30(15-11-24)49-22-27(21-42)26-5-2-6-28(39)20-26/h2-15,20,27,33,42-43H,16-19,21-22H2,1H3,(H,40,45)
InChIKeyIQGXSZGONOMEFK-UHFFFAOYSA-N
XLogP6.98
TPSA138.39 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.29
LogP ≤ 56.98
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)-3-hydroxypropoxy]phenyl]methyl]-3-[3-[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)-3-hydroxypropoxy]phenyl]methyl]-3-[3-[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)-3-hydroxypropoxy]phenyl]methyl]-3-[3-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]-2-methoxyphenyl]-1,3-thiazolidine-2,4-dione (CID 123599637) is 5-[[4-[2-(3-chlorophenyl)-3-hydroxypropoxy]phenyl]methyl]-3-[3-[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)-3-hydroxypropoxy]phenyl]methyl]-3-[3-[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)-3-hydroxypropoxy]phenyl]methyl]-3-[3-[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(CCOc2ccc(Cc3sc(=O)[nH]c3O)cc2)cccc1N1C(=O)SC(Cc2ccc(OCC(CO)c3cccc(Cl)c3)cc2)C1=O.
What is the InChIKey of 5-[[4-[2-(3-chlorophenyl)-3-hydroxypropoxy]phenyl]methyl]-3-[3-[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 IQGXSZGONOMEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35ClN2O8S2/c1-47-34-25(16-17-48-29-12-8-23(9-13-29)18-32-35(43)40-37(45)50-32)4-3-7-31(34)41-36(44)33(51-38(41)46)19-24-10-14-30(15-11-24)49-22-27(21-42)26-5-2-6-28(39)20-26/h2-15,20,27,33,42-43H,16-19,21-22H2,1H3,(H,40,45).
What are the key properties of 5-[[4-[2-(3-chlorophenyl)-3-hydroxypropoxy]phenyl]methyl]-3-[3-[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)-3-hydroxypropoxy]phenyl]methyl]-3-[3-[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 747.29 g/mol, XLogP of 6.98, 15 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)-3-hydroxypropoxy]phenyl]methyl]-3-[3-[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 123599637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).