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

C37H29ClN2O9S2 — CID 123253122

IUPAC5-[[4-[2-(3-chlorophenyl)-2-oxoethoxy]phenyl]methyl]-3-[3-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-2-methoxyphenyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1c(C(=O)COc2ccc(Cc3sc(=O)[nH]c3O)cc2)cccc1N1C(=O)SC(Cc2ccc(OCC(=O)c3cccc(Cl)c3)cc2)C1=O
InChIInChI=1S/C37H29ClN2O9S2/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/h2-15,18,32,43H,16-17,19-20H2,1H3,(H,39,45)
InChIKeyNSRSXMSMTDYRKZ-UHFFFAOYSA-N
MW745.23 g/mol
LogP6.73
Rot. Bonds14

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

5-[[4-[2-(3-chlorophenyl)-2-oxoethoxy]phenyl]methyl]-3-[3-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-2-methoxyphenyl]-1,3-thiazolidine-2,4-dione (PubChem CID 123253122) has the molecular formula C37H29ClN2O9S2 and a molecular weight of 745.23 g/mol. Its IUPAC name is 5-[[4-[2-(3-chlorophenyl)-2-oxoethoxy]phenyl]methyl]-3-[3-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-2-methoxyphenyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-(3-chlorophenyl)-2-oxoethoxy]phenyl]methyl]-3-[3-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-2-methoxyphenyl]-1,3-thiazolidine-2,4-dione
PubChem CID123253122
Molecular FormulaC37H29ClN2O9S2
Molecular Weight745.23 g/mol
Exact Mass744.10
IUPAC Name5-[[4-[2-(3-chlorophenyl)-2-oxoethoxy]phenyl]methyl]-3-[3-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-2-methoxyphenyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1c(C(=O)COc2ccc(Cc3sc(=O)[nH]c3O)cc2)cccc1N1C(=O)SC(Cc2ccc(OCC(=O)c3cccc(Cl)c3)cc2)C1=O
InChIInChI=1S/C37H29ClN2O9S2/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/h2-15,18,32,43H,16-17,19-20H2,1H3,(H,39,45)
InChIKeyNSRSXMSMTDYRKZ-UHFFFAOYSA-N
XLogP6.73
TPSA152.30 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500745.23
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-oxoethoxy]phenyl]methyl]-3-[3-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-2-methoxyphenyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[2-(3-chlorophenyl)-2-oxoethoxy]phenyl]methyl]-3-[3-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-2-methoxyphenyl]-1,3-thiazolidine-2,4-dione (CID 123253122) is 5-[[4-[2-(3-chlorophenyl)-2-oxoethoxy]phenyl]methyl]-3-[3-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-2-methoxyphenyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[2-(3-chlorophenyl)-2-oxoethoxy]phenyl]methyl]-3-[3-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-2-methoxyphenyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[2-(3-chlorophenyl)-2-oxoethoxy]phenyl]methyl]-3-[3-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-2-methoxyphenyl]-1,3-thiazolidine-2,4-dione is COc1c(C(=O)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-oxoethoxy]phenyl]methyl]-3-[3-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-2-methoxyphenyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is NSRSXMSMTDYRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29ClN2O9S2/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/h2-15,18,32,43H,16-17,19-20H2,1H3,(H,39,45).
What are the key properties of 5-[[4-[2-(3-chlorophenyl)-2-oxoethoxy]phenyl]methyl]-3-[3-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-2-methoxyphenyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[2-(3-chlorophenyl)-2-oxoethoxy]phenyl]methyl]-3-[3-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-2-methoxyphenyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 745.23 g/mol, XLogP of 6.73, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(3-chlorophenyl)-2-oxoethoxy]phenyl]methyl]-3-[3-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-2-methoxyphenyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 123253122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).