2-[3-[5-[[4-[2-(3-chlorophenyl)-3-hydroxypropoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-methoxyphenyl]-3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]propanal

C39H35ClN2O9S2 — CID 123984126

IUPAC2-[3-[5-[[4-[2-(3-chlorophenyl)-3-hydroxypropoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-methoxyphenyl]-3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]propanal
SMILESCOc1c(C(C=O)COc2ccc(Cc3sc(=O)[nH]c3O)cc2)cccc1N1C(=O)SC(Cc2ccc(OCC(CO)c3cccc(Cl)c3)cc2)C1=O
InChIInChI=1S/C39H35ClN2O9S2/c1-49-35-31(27(20-44)22-51-30-12-8-23(9-13-30)16-33-36(45)41-38(47)52-33)6-3-7-32(35)42-37(46)34(53-39(42)48)17-24-10-14-29(15-11-24)50-21-26(19-43)25-4-2-5-28(40)18-25/h2-15,18,20,26-27,34,43,45H,16-17,19,21-22H2,1H3,(H,41,47)
InChIKeyNODFHKNXUOBCBS-UHFFFAOYSA-N
MW775.30 g/mol
LogP6.72
Rot. Bonds16

About 2-[3-[5-[[4-[2-(3-chlorophenyl)-3-hydroxypropoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-methoxyphenyl]-3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]propanal

2-[3-[5-[[4-[2-(3-chlorophenyl)-3-hydroxypropoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-methoxyphenyl]-3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]propanal (PubChem CID 123984126) has the molecular formula C39H35ClN2O9S2 and a molecular weight of 775.30 g/mol. Its IUPAC name is 2-[3-[5-[[4-[2-(3-chlorophenyl)-3-hydroxypropoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-methoxyphenyl]-3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]propanal.

Molecular Properties

Compound Name2-[3-[5-[[4-[2-(3-chlorophenyl)-3-hydroxypropoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-methoxyphenyl]-3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]propanal
PubChem CID123984126
Molecular FormulaC39H35ClN2O9S2
Molecular Weight775.30 g/mol
Exact Mass774.15
IUPAC Name2-[3-[5-[[4-[2-(3-chlorophenyl)-3-hydroxypropoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-methoxyphenyl]-3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]propanal
SMILESCOc1c(C(C=O)COc2ccc(Cc3sc(=O)[nH]c3O)cc2)cccc1N1C(=O)SC(Cc2ccc(OCC(CO)c3cccc(Cl)c3)cc2)C1=O
InChIInChI=1S/C39H35ClN2O9S2/c1-49-35-31(27(20-44)22-51-30-12-8-23(9-13-30)16-33-36(45)41-38(47)52-33)6-3-7-32(35)42-37(46)34(53-39(42)48)17-24-10-14-29(15-11-24)50-21-26(19-43)25-4-2-5-28(40)18-25/h2-15,18,20,26-27,34,43,45H,16-17,19,21-22H2,1H3,(H,41,47)
InChIKeyNODFHKNXUOBCBS-UHFFFAOYSA-N
XLogP6.72
TPSA155.46 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500775.30
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[[4-[2-(3-chlorophenyl)-3-hydroxypropoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-methoxyphenyl]-3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]propanal?
The IUPAC name of 2-[3-[5-[[4-[2-(3-chlorophenyl)-3-hydroxypropoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-methoxyphenyl]-3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]propanal (CID 123984126) is 2-[3-[5-[[4-[2-(3-chlorophenyl)-3-hydroxypropoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-methoxyphenyl]-3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]propanal.
What is the SMILES notation for 2-[3-[5-[[4-[2-(3-chlorophenyl)-3-hydroxypropoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-methoxyphenyl]-3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]propanal?
The canonical SMILES for 2-[3-[5-[[4-[2-(3-chlorophenyl)-3-hydroxypropoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-methoxyphenyl]-3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]propanal is COc1c(C(C=O)COc2ccc(Cc3sc(=O)[nH]c3O)cc2)cccc1N1C(=O)SC(Cc2ccc(OCC(CO)c3cccc(Cl)c3)cc2)C1=O.
What is the InChIKey of 2-[3-[5-[[4-[2-(3-chlorophenyl)-3-hydroxypropoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-methoxyphenyl]-3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]propanal?
The InChIKey is NODFHKNXUOBCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35ClN2O9S2/c1-49-35-31(27(20-44)22-51-30-12-8-23(9-13-30)16-33-36(45)41-38(47)52-33)6-3-7-32(35)42-37(46)34(53-39(42)48)17-24-10-14-29(15-11-24)50-21-26(19-43)25-4-2-5-28(40)18-25/h2-15,18,20,26-27,34,43,45H,16-17,19,21-22H2,1H3,(H,41,47).
What are the key properties of 2-[3-[5-[[4-[2-(3-chlorophenyl)-3-hydroxypropoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-methoxyphenyl]-3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]propanal?
2-[3-[5-[[4-[2-(3-chlorophenyl)-3-hydroxypropoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-methoxyphenyl]-3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]propanal has a molecular weight of 775.30 g/mol, XLogP of 6.72, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[[4-[2-(3-chlorophenyl)-3-hydroxypropoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-methoxyphenyl]-3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]propanal is sourced from PubChem (CID 123984126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).