4-hydroxy-5-[[4-[2-[1-[4-(4-methylphenyl)phenyl]ethenylamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one

C46H40N2O4S — CID 57162207

IUPAC4-hydroxy-5-[[4-[2-[1-[4-(4-methylphenyl)phenyl]ethenylamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one
SMILESC=C(NOCCOc1ccc(Cc2sc(=O)n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2O)cc1)c1ccc(-c2ccc(C)cc2)cc1
InChIInChI=1S/C46H40N2O4S/c1-33-18-22-37(23-19-33)38-26-24-36(25-27-38)34(2)47-52-31-30-51-42-28-20-35(21-29-42)32-43-44(49)48(45(50)53-43)46(39-12-6-3-7-13-39,40-14-8-4-9-15-40)41-16-10-5-11-17-41/h3-29,47,49H,2,30-32H2,1H3
InChIKeyZQRIDPVKWPBECL-UHFFFAOYSA-N
MW716.90 g/mol
LogP9.59
Rot. Bonds14

About 4-hydroxy-5-[[4-[2-[1-[4-(4-methylphenyl)phenyl]ethenylamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one

4-hydroxy-5-[[4-[2-[1-[4-(4-methylphenyl)phenyl]ethenylamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one (PubChem CID 57162207) has the molecular formula C46H40N2O4S and a molecular weight of 716.90 g/mol. Its IUPAC name is 4-hydroxy-5-[[4-[2-[1-[4-(4-methylphenyl)phenyl]ethenylamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-hydroxy-5-[[4-[2-[1-[4-(4-methylphenyl)phenyl]ethenylamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one
PubChem CID57162207
Molecular FormulaC46H40N2O4S
Molecular Weight716.90 g/mol
Exact Mass716.27
IUPAC Name4-hydroxy-5-[[4-[2-[1-[4-(4-methylphenyl)phenyl]ethenylamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one
SMILESC=C(NOCCOc1ccc(Cc2sc(=O)n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2O)cc1)c1ccc(-c2ccc(C)cc2)cc1
InChIInChI=1S/C46H40N2O4S/c1-33-18-22-37(23-19-33)38-26-24-36(25-27-38)34(2)47-52-31-30-51-42-28-20-35(21-29-42)32-43-44(49)48(45(50)53-43)46(39-12-6-3-7-13-39,40-14-8-4-9-15-40)41-16-10-5-11-17-41/h3-29,47,49H,2,30-32H2,1H3
InChIKeyZQRIDPVKWPBECL-UHFFFAOYSA-N
XLogP9.59
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.90
LogP ≤ 59.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-hydroxy-5-[[4-[2-[1-[4-(4-methylphenyl)phenyl]ethenylamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[[4-[2-[1-[4-(4-methylphenyl)phenyl]ethenylamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one?
The IUPAC name of 4-hydroxy-5-[[4-[2-[1-[4-(4-methylphenyl)phenyl]ethenylamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one (CID 57162207) is 4-hydroxy-5-[[4-[2-[1-[4-(4-methylphenyl)phenyl]ethenylamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one.
What is the SMILES notation for 4-hydroxy-5-[[4-[2-[1-[4-(4-methylphenyl)phenyl]ethenylamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one?
The canonical SMILES for 4-hydroxy-5-[[4-[2-[1-[4-(4-methylphenyl)phenyl]ethenylamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one is C=C(NOCCOc1ccc(Cc2sc(=O)n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2O)cc1)c1ccc(-c2ccc(C)cc2)cc1.
What is the InChIKey of 4-hydroxy-5-[[4-[2-[1-[4-(4-methylphenyl)phenyl]ethenylamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one?
The InChIKey is ZQRIDPVKWPBECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40N2O4S/c1-33-18-22-37(23-19-33)38-26-24-36(25-27-38)34(2)47-52-31-30-51-42-28-20-35(21-29-42)32-43-44(49)48(45(50)53-43)46(39-12-6-3-7-13-39,40-14-8-4-9-15-40)41-16-10-5-11-17-41/h3-29,47,49H,2,30-32H2,1H3.
What are the key properties of 4-hydroxy-5-[[4-[2-[1-[4-(4-methylphenyl)phenyl]ethenylamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one?
4-hydroxy-5-[[4-[2-[1-[4-(4-methylphenyl)phenyl]ethenylamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one has a molecular weight of 716.90 g/mol, XLogP of 9.59, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[[4-[2-[1-[4-(4-methylphenyl)phenyl]ethenylamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one is sourced from PubChem (CID 57162207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).