5-[[4-[2-[1-[4-(4-fluorophenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione

C45H37FN2O4S — CID 86751808

IUPAC5-[[4-[2-[1-[4-(4-fluorophenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione
SMILESCC(=NOCCOc1ccc(CC2SC(=O)N(C(c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)cc1)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C45H37FN2O4S/c1-32(34-19-21-35(22-20-34)36-23-25-40(46)26-24-36)47-52-30-29-51-41-27-17-33(18-28-41)31-42-43(49)48(44(50)53-42)45(37-11-5-2-6-12-37,38-13-7-3-8-14-38)39-15-9-4-10-16-39/h2-28,42H,29-31H2,1H3
InChIKeyWJRFVDQMXWLNGV-UHFFFAOYSA-N
MW720.87 g/mol
LogP9.91
Rot. Bonds13

About 5-[[4-[2-[1-[4-(4-fluorophenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione

5-[[4-[2-[1-[4-(4-fluorophenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione (PubChem CID 86751808) has the molecular formula C45H37FN2O4S and a molecular weight of 720.87 g/mol. Its IUPAC name is 5-[[4-[2-[1-[4-(4-fluorophenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-[1-[4-(4-fluorophenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione
PubChem CID86751808
Molecular FormulaC45H37FN2O4S
Molecular Weight720.87 g/mol
Exact Mass720.25
IUPAC Name5-[[4-[2-[1-[4-(4-fluorophenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione
SMILESCC(=NOCCOc1ccc(CC2SC(=O)N(C(c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)cc1)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C45H37FN2O4S/c1-32(34-19-21-35(22-20-34)36-23-25-40(46)26-24-36)47-52-30-29-51-41-27-17-33(18-28-41)31-42-43(49)48(44(50)53-42)45(37-11-5-2-6-12-37,38-13-7-3-8-14-38)39-15-9-4-10-16-39/h2-28,42H,29-31H2,1H3
InChIKeyWJRFVDQMXWLNGV-UHFFFAOYSA-N
XLogP9.91
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.87
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[1-[4-(4-fluorophenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[2-[1-[4-(4-fluorophenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione (CID 86751808) is 5-[[4-[2-[1-[4-(4-fluorophenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[2-[1-[4-(4-fluorophenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[2-[1-[4-(4-fluorophenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione is CC(=NOCCOc1ccc(CC2SC(=O)N(C(c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)cc1)c1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of 5-[[4-[2-[1-[4-(4-fluorophenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione?
The InChIKey is WJRFVDQMXWLNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H37FN2O4S/c1-32(34-19-21-35(22-20-34)36-23-25-40(46)26-24-36)47-52-30-29-51-41-27-17-33(18-28-41)31-42-43(49)48(44(50)53-42)45(37-11-5-2-6-12-37,38-13-7-3-8-14-38)39-15-9-4-10-16-39/h2-28,42H,29-31H2,1H3.
What are the key properties of 5-[[4-[2-[1-[4-(4-fluorophenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione?
5-[[4-[2-[1-[4-(4-fluorophenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione has a molecular weight of 720.87 g/mol, XLogP of 9.91, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[1-[4-(4-fluorophenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 86751808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).