1-(4-phenylphenyl)-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]ethanimine

C45H42N2O2S — CID 139712919

IUPAC1-(4-phenylphenyl)-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]ethanimine
SMILESCC(=NOCCOc1ccc(CC2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CS2)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C45H42N2O2S/c1-35(37-24-26-39(27-25-37)38-14-6-2-7-15-38)46-49-31-30-48-43-28-22-36(23-29-43)32-44-33-47(34-50-44)45(40-16-8-3-9-17-40,41-18-10-4-11-19-41)42-20-12-5-13-21-42/h2-29,44H,30-34H2,1H3
InChIKeyMSMFNPZWBBFIHJ-UHFFFAOYSA-N
MW674.91 g/mol
LogP10.08
Rot. Bonds13

About 1-(4-phenylphenyl)-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]ethanimine

1-(4-phenylphenyl)-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]ethanimine (PubChem CID 139712919) has the molecular formula C45H42N2O2S and a molecular weight of 674.91 g/mol. Its IUPAC name is 1-(4-phenylphenyl)-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]ethanimine.

Molecular Properties

Compound Name1-(4-phenylphenyl)-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]ethanimine
PubChem CID139712919
Molecular FormulaC45H42N2O2S
Molecular Weight674.91 g/mol
Exact Mass674.30
IUPAC Name1-(4-phenylphenyl)-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]ethanimine
SMILESCC(=NOCCOc1ccc(CC2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CS2)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C45H42N2O2S/c1-35(37-24-26-39(27-25-37)38-14-6-2-7-15-38)46-49-31-30-48-43-28-22-36(23-29-43)32-44-33-47(34-50-44)45(40-16-8-3-9-17-40,41-18-10-4-11-19-41)42-20-12-5-13-21-42/h2-29,44H,30-34H2,1H3
InChIKeyMSMFNPZWBBFIHJ-UHFFFAOYSA-N
XLogP10.08
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.91
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-(4-phenylphenyl)-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]propan-1-imine
CID 139712892
1-quinolin-2-yl-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]methanimine
CID 139712934
5-[[4-[2-[1-(3-phenylphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione
CID 86751802
4-hydroxy-5-[[4-[3-[(E)-1-(4-phenylphenyl)ethylideneamino]oxypropoxy]phenyl]methyl]-3H-1,3-thiazol-2-one
CID 91931263
[3-[C-methyl-N-[2-[4-(1,3-thiazolidin-5-ylmethyl)phenoxy]ethoxy]carbonimidoyl]phenyl] acetate
CID 139712877
2-amino-2-[2-[4-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]ethyl]propane-1,3-diol
CID 58932623
2-(4-tert-butylphenoxy)-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoic acid
CID 72749227
2-anilino-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoic acid
CID 54529682
2-[4-[3-[1-(4-tert-butylphenyl)ethylideneamino]oxypropoxy]phenyl]acetic acid
CID 72975664
(E)-N-[[4-(trifluoromethyl)phenyl]methoxy]-1-[4-[(1-tritylimidazol-4-yl)methoxy]phenyl]ethanimine
CID 118954283
N-[[4-(trifluoromethyl)phenyl]methoxy]-1-[4-[(1-tritylimidazol-4-yl)methoxy]phenyl]ethanimine
CID 140707689
1-(4-ethoxyphenyl)-N-phenylmethoxyethanimine
CID 141463783

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylphenyl)-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]ethanimine?
The IUPAC name of 1-(4-phenylphenyl)-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]ethanimine (CID 139712919) is 1-(4-phenylphenyl)-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]ethanimine.
What is the SMILES notation for 1-(4-phenylphenyl)-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]ethanimine?
The canonical SMILES for 1-(4-phenylphenyl)-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]ethanimine is CC(=NOCCOc1ccc(CC2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CS2)cc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-(4-phenylphenyl)-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]ethanimine?
The InChIKey is MSMFNPZWBBFIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42N2O2S/c1-35(37-24-26-39(27-25-37)38-14-6-2-7-15-38)46-49-31-30-48-43-28-22-36(23-29-43)32-44-33-47(34-50-44)45(40-16-8-3-9-17-40,41-18-10-4-11-19-41)42-20-12-5-13-21-42/h2-29,44H,30-34H2,1H3.
What are the key properties of 1-(4-phenylphenyl)-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]ethanimine?
1-(4-phenylphenyl)-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]ethanimine has a molecular weight of 674.91 g/mol, XLogP of 10.08, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylphenyl)-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]ethanimine is sourced from PubChem (CID 139712919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).