diethyl 2-(1,4,5-triphenylimidazol-2-yl)sulfanylpropanedioate

C28H26N2O4S — CID 134066845

IUPACdiethyl 2-(1,4,5-triphenylimidazol-2-yl)sulfanylpropanedioate
SMILESCCOC(=O)C(Sc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1)C(=O)OCC
InChIInChI=1S/C28H26N2O4S/c1-3-33-26(31)25(27(32)34-4-2)35-28-29-23(20-14-8-5-9-15-20)24(21-16-10-6-11-17-21)30(28)22-18-12-7-13-19-22/h5-19,25H,3-4H2,1-2H3
InChIKeyLTMHFVAFKXJBLA-UHFFFAOYSA-N
MW486.59 g/mol
LogP5.79
Rot. Bonds9

About diethyl 2-(1,4,5-triphenylimidazol-2-yl)sulfanylpropanedioate

diethyl 2-(1,4,5-triphenylimidazol-2-yl)sulfanylpropanedioate (PubChem CID 134066845) has the molecular formula C28H26N2O4S and a molecular weight of 486.59 g/mol. Its IUPAC name is diethyl 2-(1,4,5-triphenylimidazol-2-yl)sulfanylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(1,4,5-triphenylimidazol-2-yl)sulfanylpropanedioate
PubChem CID134066845
Molecular FormulaC28H26N2O4S
Molecular Weight486.59 g/mol
Exact Mass486.16
IUPAC Namediethyl 2-(1,4,5-triphenylimidazol-2-yl)sulfanylpropanedioate
SMILESCCOC(=O)C(Sc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1)C(=O)OCC
InChIInChI=1S/C28H26N2O4S/c1-3-33-26(31)25(27(32)34-4-2)35-28-29-23(20-14-8-5-9-15-20)24(21-16-10-6-11-17-21)30(28)22-18-12-7-13-19-22/h5-19,25H,3-4H2,1-2H3
InChIKeyLTMHFVAFKXJBLA-UHFFFAOYSA-N
XLogP5.79
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.59
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanedioate
CID 134066812
2-[1-(4-methoxyphenyl)-4,5-diphenylimidazol-2-yl]sulfanyldecanoic acid
CID 54339448
diethyl 2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanedioate
CID 3783114
2-[1-(4-methylphenyl)-4,5-diphenylimidazol-2-yl]sulfanylacetic acid
CID 3472388
2-phenyl-N-[2-(1,4,5-triphenylimidazol-2-yl)sulfanylethyl]butanamide
CID 3378636
2-[2-(4-methylphenoxy)ethylsulfanyl]-1,4,5-triphenylimidazole
CID 5228080
N-(4-methoxyphenyl)-2-(1,4,5-triphenylimidazol-2-yl)sulfanylacetamide
CID 3801507
4-tert-butyl-N-[3-(1,4,5-triphenylimidazol-2-yl)sulfanylpropyl]benzamide
CID 42657918
1,4,5-triphenyl-2-(1,4,5-triphenylimidazol-2-yl)imidazole
CID 19020129
ethyl (2R)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate
CID 2065525
ethyl 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 3178042
4-(1,4,5-triphenylimidazol-2-yl)oxypentanoic acid
CID 57090206

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(1,4,5-triphenylimidazol-2-yl)sulfanylpropanedioate?
The IUPAC name of diethyl 2-(1,4,5-triphenylimidazol-2-yl)sulfanylpropanedioate (CID 134066845) is diethyl 2-(1,4,5-triphenylimidazol-2-yl)sulfanylpropanedioate.
What is the SMILES notation for diethyl 2-(1,4,5-triphenylimidazol-2-yl)sulfanylpropanedioate?
The canonical SMILES for diethyl 2-(1,4,5-triphenylimidazol-2-yl)sulfanylpropanedioate is CCOC(=O)C(Sc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-(1,4,5-triphenylimidazol-2-yl)sulfanylpropanedioate?
The InChIKey is LTMHFVAFKXJBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O4S/c1-3-33-26(31)25(27(32)34-4-2)35-28-29-23(20-14-8-5-9-15-20)24(21-16-10-6-11-17-21)30(28)22-18-12-7-13-19-22/h5-19,25H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(1,4,5-triphenylimidazol-2-yl)sulfanylpropanedioate?
diethyl 2-(1,4,5-triphenylimidazol-2-yl)sulfanylpropanedioate has a molecular weight of 486.59 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1,4,5-triphenylimidazol-2-yl)sulfanylpropanedioate is sourced from PubChem (CID 134066845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).