1-[[4-[(4-bromophenyl)sulfanylmethyl]-2-[2-(4-fluorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole

C22H22BrFN2O2S — CID 20507808

IUPAC1-[[4-[(4-bromophenyl)sulfanylmethyl]-2-[2-(4-fluorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILESFc1ccc(CCC2(Cn3ccnc3)OCC(CSc3ccc(Br)cc3)O2)cc1
InChIInChI=1S/C22H22BrFN2O2S/c23-18-3-7-21(8-4-18)29-14-20-13-27-22(28-20,15-26-12-11-25-16-26)10-9-17-1-5-19(24)6-2-17/h1-8,11-12,16,20H,9-10,13-15H2
InChIKeyCHEGMIMVSYLEDR-UHFFFAOYSA-N
MW477.40 g/mol
LogP5.32
Rot. Bonds8

About 1-[[4-[(4-bromophenyl)sulfanylmethyl]-2-[2-(4-fluorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole

1-[[4-[(4-bromophenyl)sulfanylmethyl]-2-[2-(4-fluorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole (PubChem CID 20507808) has the molecular formula C22H22BrFN2O2S and a molecular weight of 477.40 g/mol. Its IUPAC name is 1-[[4-[(4-bromophenyl)sulfanylmethyl]-2-[2-(4-fluorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[4-[(4-bromophenyl)sulfanylmethyl]-2-[2-(4-fluorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
PubChem CID20507808
Molecular FormulaC22H22BrFN2O2S
Molecular Weight477.40 g/mol
Exact Mass476.06
IUPAC Name1-[[4-[(4-bromophenyl)sulfanylmethyl]-2-[2-(4-fluorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILESFc1ccc(CCC2(Cn3ccnc3)OCC(CSc3ccc(Br)cc3)O2)cc1
InChIInChI=1S/C22H22BrFN2O2S/c23-18-3-7-21(8-4-18)29-14-20-13-27-22(28-20,15-26-12-11-25-16-26)10-9-17-1-5-19(24)6-2-17/h1-8,11-12,16,20H,9-10,13-15H2
InChIKeyCHEGMIMVSYLEDR-UHFFFAOYSA-N
XLogP5.32
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.40
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[2-[2-(4-fluorophenyl)ethyl]-4-[[4-(4-methylphenyl)phenyl]sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508103
1-[[2-[2-(4-methylphenyl)ethyl]-4-(phenylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508169
1-[[4-[(4-tert-butylphenyl)sulfanylmethyl]-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507891
1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-chlorophenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid
CID 70532425
1-[[2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507938
1-[[4-[(4-chlorophenyl)sulfanylmethyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507854
1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(naphthalen-2-ylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
CID 25142802
1-[[2-[2-(4-fluorophenyl)ethyl]-4-[(2,4,6-trimethylphenyl)methylsulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508029
1-[[4-[2-(4-chlorophenyl)ethyl]-2-[(4-fluorophenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 140539082
N-[4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methylsulfanyl]phenyl]acetamide
CID 19813097
1-[[4-[(2-bromophenyl)sulfanylmethyl]-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
CID 66678040
1-[[2-[2-(4-chlorophenyl)ethyl]-4-[(2,6-dimethylphenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 13104890

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(4-bromophenyl)sulfanylmethyl]-2-[2-(4-fluorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The IUPAC name of 1-[[4-[(4-bromophenyl)sulfanylmethyl]-2-[2-(4-fluorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole (CID 20507808) is 1-[[4-[(4-bromophenyl)sulfanylmethyl]-2-[2-(4-fluorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[4-[(4-bromophenyl)sulfanylmethyl]-2-[2-(4-fluorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[4-[(4-bromophenyl)sulfanylmethyl]-2-[2-(4-fluorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole is Fc1ccc(CCC2(Cn3ccnc3)OCC(CSc3ccc(Br)cc3)O2)cc1.
What is the InChIKey of 1-[[4-[(4-bromophenyl)sulfanylmethyl]-2-[2-(4-fluorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The InChIKey is CHEGMIMVSYLEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrFN2O2S/c23-18-3-7-21(8-4-18)29-14-20-13-27-22(28-20,15-26-12-11-25-16-26)10-9-17-1-5-19(24)6-2-17/h1-8,11-12,16,20H,9-10,13-15H2.
What are the key properties of 1-[[4-[(4-bromophenyl)sulfanylmethyl]-2-[2-(4-fluorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
1-[[4-[(4-bromophenyl)sulfanylmethyl]-2-[2-(4-fluorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole has a molecular weight of 477.40 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(4-bromophenyl)sulfanylmethyl]-2-[2-(4-fluorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole is sourced from PubChem (CID 20507808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).