5-[[4-[2-(oxan-2-yloxy)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione

C36H35NO5S — CID 10875672

IUPAC5-[[4-[2-(oxan-2-yloxy)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(Cc2ccc(OCCOC3CCCCO3)cc2)C(=O)N1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H35NO5S/c38-34-32(26-27-19-21-31(22-20-27)40-24-25-42-33-18-10-11-23-41-33)43-35(39)37(34)36(28-12-4-1-5-13-28,29-14-6-2-7-15-29)30-16-8-3-9-17-30/h1-9,12-17,19-22,32-33H,10-11,18,23-26H2
InChIKeyWJBQLBTZVHXITO-UHFFFAOYSA-N
MW593.75 g/mol
LogP7.21
Rot. Bonds11

About 5-[[4-[2-(oxan-2-yloxy)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione

5-[[4-[2-(oxan-2-yloxy)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione (PubChem CID 10875672) has the molecular formula C36H35NO5S and a molecular weight of 593.75 g/mol. Its IUPAC name is 5-[[4-[2-(oxan-2-yloxy)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-(oxan-2-yloxy)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione
PubChem CID10875672
Molecular FormulaC36H35NO5S
Molecular Weight593.75 g/mol
Exact Mass593.22
IUPAC Name5-[[4-[2-(oxan-2-yloxy)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(Cc2ccc(OCCOC3CCCCO3)cc2)C(=O)N1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H35NO5S/c38-34-32(26-27-19-21-31(22-20-27)40-24-25-42-33-18-10-11-23-41-33)43-35(39)37(34)36(28-12-4-1-5-13-28,29-14-6-2-7-15-29)30-16-8-3-9-17-30/h1-9,12-17,19-22,32-33H,10-11,18,23-26H2
InChIKeyWJBQLBTZVHXITO-UHFFFAOYSA-N
XLogP7.21
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.75
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

5-(4-Acetoxybenzyl)-3-triphenylmethylthiazolidine-2,4-dione
CID 11027585
5-(4-{2-[1-(4'-Fluorobiphenyl-4-yl)ethylideneaminooxy]ethoxy}benzyl)-3-tritylthiazolidine-2,4-dione
CID 86751808
5-[[4-[2-[(Z)-1-[4-(4-fluorophenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione
CID 88277709
4-(2,4-Dioxo-3-tritylthiazolidin-5-ylmethyl)phenoxyacetic acid t-butyl ester
CID 12112036
5-[[4-[2-[(E)-benzylideneamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione
CID 15434794
5-{4-[2-(2,4,5-Trimethyl-3,6-dimethoxyphenyl)ethoxy]benzyl}-3-triphenylmethylthia zolidine-2,4-dione
CID 19009250
5-[4-(2-Oxopropoxy)benzyl]-3-triphenylmethylthiazolidine-2,4-dione
CID 19919742
5-{4-[3-(5-Phenoxymethyl-2-oxooxazolidin-3-yl)propoxy]benzyl}-3-triphenylmethylthiazolidine-2,4-dione
CID 21474751
5-[4-(2-Oxobutoxy)benzyl]-3-triphenylmethylthiazolidine-2,4-dione
CID 21474776
5-[[4-[2-[(E)-(4-phenylphenyl)methylideneamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione
CID 21833930
5-(4-Methoxycarbonylmethoxybenzyl)-3-triphenylmethylthiazolidine-2,4-dione
CID 22119050
2-[4-[(2,4-Dioxo-3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]acetic acid
CID 23514191

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(oxan-2-yloxy)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[2-(oxan-2-yloxy)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione (CID 10875672) is 5-[[4-[2-(oxan-2-yloxy)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[2-(oxan-2-yloxy)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[2-(oxan-2-yloxy)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione is O=C1SC(Cc2ccc(OCCOC3CCCCO3)cc2)C(=O)N1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-[[4-[2-(oxan-2-yloxy)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione?
The InChIKey is WJBQLBTZVHXITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35NO5S/c38-34-32(26-27-19-21-31(22-20-27)40-24-25-42-33-18-10-11-23-41-33)43-35(39)37(34)36(28-12-4-1-5-13-28,29-14-6-2-7-15-29)30-16-8-3-9-17-30/h1-9,12-17,19-22,32-33H,10-11,18,23-26H2.
What are the key properties of 5-[[4-[2-(oxan-2-yloxy)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione?
5-[[4-[2-(oxan-2-yloxy)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione has a molecular weight of 593.75 g/mol, XLogP of 7.21, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(oxan-2-yloxy)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10875672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).