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

C22H23BrCl2N2O2S — CID 66678040

IUPAC1-[[4-[(2-bromophenyl)sulfanylmethyl]-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
SMILESCl.Clc1ccc(CCC2(Cn3ccnc3)OCC(CSc3ccccc3Br)O2)cc1
InChIInChI=1S/C22H22BrClN2O2S.ClH/c23-20-3-1-2-4-21(20)29-14-19-13-27-22(28-19,15-26-12-11-25-16-26)10-9-17-5-7-18(24)8-6-17;/h1-8,11-12,16,19H,9-10,13-15H2;1H
InChIKeyJAAUSDKNFDVMCK-UHFFFAOYSA-N
MW530.32 g/mol
LogP6.26
Rot. Bonds8

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

1-[[4-[(2-bromophenyl)sulfanylmethyl]-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride (PubChem CID 66678040) has the molecular formula C22H23BrCl2N2O2S and a molecular weight of 530.32 g/mol. Its IUPAC name is 1-[[4-[(2-bromophenyl)sulfanylmethyl]-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride.

Molecular Properties

Compound Name1-[[4-[(2-bromophenyl)sulfanylmethyl]-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
PubChem CID66678040
Molecular FormulaC22H23BrCl2N2O2S
Molecular Weight530.32 g/mol
Exact Mass528.00
IUPAC Name1-[[4-[(2-bromophenyl)sulfanylmethyl]-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
SMILESCl.Clc1ccc(CCC2(Cn3ccnc3)OCC(CSc3ccccc3Br)O2)cc1
InChIInChI=1S/C22H22BrClN2O2S.ClH/c23-20-3-1-2-4-21(20)29-14-19-13-27-22(28-19,15-26-12-11-25-16-26)10-9-17-5-7-18(24)8-6-17;/h1-8,11-12,16,19H,9-10,13-15H2;1H
InChIKeyJAAUSDKNFDVMCK-UHFFFAOYSA-N
XLogP6.26
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.32
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[[4-[(2-bromophenyl)sulfanylmethyl]-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

1-[[2-[2-(4-chlorophenyl)ethyl]-4-[(2,6-dimethylphenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 13104890
1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(naphthalen-2-ylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
CID 25142802
1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-chlorophenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid
CID 70532425
1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(2-chlorophenyl)methylsulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
CID 70532832
3,5-dichloro-4-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline
CID 18648520
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-[[2-[2-(4-methylphenyl)ethyl]-4-(phenylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508169
2-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]-5-(trifluoromethyl)pyridine;hydrochloride
CID 66678350
1-[[2-[2-(4-chlorophenyl)ethyl]-4-propyl-1,3-dioxolan-2-yl]methyl]imidazole
CID 20547720
1-[[(2R,4S)-4-(5-chlorohexa-2,4-dien-2-ylsulfanylmethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 123645255
1-[[4-[(4-bromophenyl)sulfanylmethyl]-2-[2-(4-fluorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507808

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(2-bromophenyl)sulfanylmethyl]-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride?
The IUPAC name of 1-[[4-[(2-bromophenyl)sulfanylmethyl]-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride (CID 66678040) is 1-[[4-[(2-bromophenyl)sulfanylmethyl]-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride.
What is the SMILES notation for 1-[[4-[(2-bromophenyl)sulfanylmethyl]-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride?
The canonical SMILES for 1-[[4-[(2-bromophenyl)sulfanylmethyl]-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride is Cl.Clc1ccc(CCC2(Cn3ccnc3)OCC(CSc3ccccc3Br)O2)cc1.
What is the InChIKey of 1-[[4-[(2-bromophenyl)sulfanylmethyl]-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride?
The InChIKey is JAAUSDKNFDVMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrClN2O2S.ClH/c23-20-3-1-2-4-21(20)29-14-19-13-27-22(28-19,15-26-12-11-25-16-26)10-9-17-5-7-18(24)8-6-17;/h1-8,11-12,16,19H,9-10,13-15H2;1H.
What are the key properties of 1-[[4-[(2-bromophenyl)sulfanylmethyl]-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride?
1-[[4-[(2-bromophenyl)sulfanylmethyl]-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride has a molecular weight of 530.32 g/mol, XLogP of 6.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(2-bromophenyl)sulfanylmethyl]-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride is sourced from PubChem (CID 66678040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).