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

C45H38N2O4S — CID 86751802

IUPAC5-[[4-[2-[1-(3-phenylphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione
SMILESCC(=NOCCOc1ccc(CC2SC(=O)N(C(c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)cc1)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C45H38N2O4S/c1-33(36-17-14-18-37(32-36)35-15-6-2-7-16-35)46-51-30-29-50-41-27-25-34(26-28-41)31-42-43(48)47(44(49)52-42)45(38-19-8-3-9-20-38,39-21-10-4-11-22-39)40-23-12-5-13-24-40/h2-28,32,42H,29-31H2,1H3
InChIKeyRHEDXTSMXLNXOD-UHFFFAOYSA-N
MW702.88 g/mol
LogP9.77
Rot. Bonds13

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

5-[[4-[2-[1-(3-phenylphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione (PubChem CID 86751802) has the molecular formula C45H38N2O4S and a molecular weight of 702.88 g/mol. Its IUPAC name is 5-[[4-[2-[1-(3-phenylphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-[1-(3-phenylphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione
PubChem CID86751802
Molecular FormulaC45H38N2O4S
Molecular Weight702.88 g/mol
Exact Mass702.26
IUPAC Name5-[[4-[2-[1-(3-phenylphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione
SMILESCC(=NOCCOc1ccc(CC2SC(=O)N(C(c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)cc1)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C45H38N2O4S/c1-33(36-17-14-18-37(32-36)35-15-6-2-7-16-35)46-51-30-29-50-41-27-25-34(26-28-41)31-42-43(48)47(44(49)52-42)45(38-19-8-3-9-20-38,39-21-10-4-11-22-39)40-23-12-5-13-24-40/h2-28,32,42H,29-31H2,1H3
InChIKeyRHEDXTSMXLNXOD-UHFFFAOYSA-N
XLogP9.77
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.88
LogP ≤ 59.77
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-(3-phenylphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[2-[1-(3-phenylphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione (CID 86751802) is 5-[[4-[2-[1-(3-phenylphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[2-[1-(3-phenylphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[2-[1-(3-phenylphenyl)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)c1cccc(-c2ccccc2)c1.
What is the InChIKey of 5-[[4-[2-[1-(3-phenylphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione?
The InChIKey is RHEDXTSMXLNXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38N2O4S/c1-33(36-17-14-18-37(32-36)35-15-6-2-7-16-35)46-51-30-29-50-41-27-25-34(26-28-41)31-42-43(48)47(44(49)52-42)45(38-19-8-3-9-20-38,39-21-10-4-11-22-39)40-23-12-5-13-24-40/h2-28,32,42H,29-31H2,1H3.
What are the key properties of 5-[[4-[2-[1-(3-phenylphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione?
5-[[4-[2-[1-(3-phenylphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione has a molecular weight of 702.88 g/mol, XLogP of 9.77, 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-(3-phenylphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 86751802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).