2-(3,3-diethoxypropylsulfanyl)-4,5-diphenyl-1H-imidazole

C22H26N2O2S — CID 10091321

IUPAC2-(3,3-diethoxypropylsulfanyl)-4,5-diphenyl-1H-imidazole
SMILESCCOC(CCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)OCC
InChIInChI=1S/C22H26N2O2S/c1-3-25-19(26-4-2)15-16-27-22-23-20(17-11-7-5-8-12-17)21(24-22)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3,(H,23,24)
InChIKeyDPSOBGLGMJUMOF-UHFFFAOYSA-N
MW382.53 g/mol
LogP5.62
Rot. Bonds10

About 2-(3,3-diethoxypropylsulfanyl)-4,5-diphenyl-1H-imidazole

2-(3,3-diethoxypropylsulfanyl)-4,5-diphenyl-1H-imidazole (PubChem CID 10091321) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is 2-(3,3-diethoxypropylsulfanyl)-4,5-diphenyl-1H-imidazole.

Molecular Properties

Compound Name2-(3,3-diethoxypropylsulfanyl)-4,5-diphenyl-1H-imidazole
PubChem CID10091321
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Name2-(3,3-diethoxypropylsulfanyl)-4,5-diphenyl-1H-imidazole
SMILESCCOC(CCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)OCC
InChIInChI=1S/C22H26N2O2S/c1-3-25-19(26-4-2)15-16-27-22-23-20(17-11-7-5-8-12-17)21(24-22)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3,(H,23,24)
InChIKeyDPSOBGLGMJUMOF-UHFFFAOYSA-N
XLogP5.62
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.53
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-((4,5-diphenyl-1H-imidazol-2-yl)thio)acetic acid hydrochloride
CID 16682095
2-(benzylsulfanyl)-4,5-diphenyl-1H-imidazole
CID 1549165
2-(methylsulfonyl)-4,5-diphenyl-1H-imidazole
CID 2042750
2-Ethylsulfanyl-4,5-diphenyl-1H-imidazole
CID 5027193
2-(5,5-Dimethyl-[1,3]dioxan-2-yl)-4,5-diphenyl-1H-imidazole
CID 9884105
2-([1,3]Dioxolan-2-ylmethylsulfanyl)-4,5-diphenyl-1H-imidazole
CID 10020026
2-(2-[1,3]Dioxan-2-yl-ethylsulfanyl)-4,5-diphenyl-1H-imidazole
CID 10021827
2-(2,2-Diethoxy-ethylsulfanyl)-4,5-diphenyl-1H-imidazole
CID 10021960
cyclohexyl [5-(4,5-diphenyl-1H-imidazol-2-ylthio)pentyl]heptylcarbamate
CID 10076535
2-Cyclohexylmethylsulfanyl-4,5-diphenyl-1H-imidazole
CID 10247179
2-(2,2-Dimethoxy-ethylsulfanyl)-4,5-diphenyl-1H-imidazole
CID 10315214
2-(3-[1,3]Dioxan-2-yl-propylsulfanyl)-4,5-diphenyl-1H-imidazole
CID 10317656

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-diethoxypropylsulfanyl)-4,5-diphenyl-1H-imidazole?
The IUPAC name of 2-(3,3-diethoxypropylsulfanyl)-4,5-diphenyl-1H-imidazole (CID 10091321) is 2-(3,3-diethoxypropylsulfanyl)-4,5-diphenyl-1H-imidazole.
What is the SMILES notation for 2-(3,3-diethoxypropylsulfanyl)-4,5-diphenyl-1H-imidazole?
The canonical SMILES for 2-(3,3-diethoxypropylsulfanyl)-4,5-diphenyl-1H-imidazole is CCOC(CCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)OCC.
What is the InChIKey of 2-(3,3-diethoxypropylsulfanyl)-4,5-diphenyl-1H-imidazole?
The InChIKey is DPSOBGLGMJUMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-3-25-19(26-4-2)15-16-27-22-23-20(17-11-7-5-8-12-17)21(24-22)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3,(H,23,24).
What are the key properties of 2-(3,3-diethoxypropylsulfanyl)-4,5-diphenyl-1H-imidazole?
2-(3,3-diethoxypropylsulfanyl)-4,5-diphenyl-1H-imidazole has a molecular weight of 382.53 g/mol, XLogP of 5.62, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-diethoxypropylsulfanyl)-4,5-diphenyl-1H-imidazole is sourced from PubChem (CID 10091321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).