1-[[2-[2-(4-chlorophenyl)ethyl]-4-[(2,6-dimethylphenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole

C24H27ClN2O2S — CID 13104890

IUPAC1-[[2-[2-(4-chlorophenyl)ethyl]-4-[(2,6-dimethylphenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILESCc1cccc(C)c1SCC1COC(CCc2ccc(Cl)cc2)(Cn2ccnc2)O1
InChIInChI=1S/C24H27ClN2O2S/c1-18-4-3-5-19(2)23(18)30-15-22-14-28-24(29-22,16-27-13-12-26-17-27)11-10-20-6-8-21(25)9-7-20/h3-9,12-13,17,22H,10-11,14-16H2,1-2H3
InChIKeyXUVYFJGGVVDSEM-UHFFFAOYSA-N
MW443.01 g/mol
LogP5.69
Rot. Bonds8

About 1-[[2-[2-(4-chlorophenyl)ethyl]-4-[(2,6-dimethylphenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole

1-[[2-[2-(4-chlorophenyl)ethyl]-4-[(2,6-dimethylphenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole (PubChem CID 13104890) has the molecular formula C24H27ClN2O2S and a molecular weight of 443.01 g/mol. Its IUPAC name is 1-[[2-[2-(4-chlorophenyl)ethyl]-4-[(2,6-dimethylphenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[2-[2-(4-chlorophenyl)ethyl]-4-[(2,6-dimethylphenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole
PubChem CID13104890
Molecular FormulaC24H27ClN2O2S
Molecular Weight443.01 g/mol
Exact Mass442.15
IUPAC Name1-[[2-[2-(4-chlorophenyl)ethyl]-4-[(2,6-dimethylphenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILESCc1cccc(C)c1SCC1COC(CCc2ccc(Cl)cc2)(Cn2ccnc2)O1
InChIInChI=1S/C24H27ClN2O2S/c1-18-4-3-5-19(2)23(18)30-15-22-14-28-24(29-22,16-27-13-12-26-17-27)11-10-20-6-8-21(25)9-7-20/h3-9,12-13,17,22H,10-11,14-16H2,1-2H3
InChIKeyXUVYFJGGVVDSEM-UHFFFAOYSA-N
XLogP5.69
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.01
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-[[4-[(4-chlorophenyl)sulfanylmethyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507854
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-[(4-methoxyphenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507938
1-[[2-[2-(4-methylphenyl)ethyl]-4-(phenylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508169
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-[[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-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(2-chlorophenyl)methylsulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
CID 70532832
[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 18648489
1-[[2-[2-(4-chlorophenyl)ethyl]-4-ethyl-1,3-dioxolan-2-yl]methyl]imidazole;oxalic acid
CID 20547826

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-(4-chlorophenyl)ethyl]-4-[(2,6-dimethylphenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The IUPAC name of 1-[[2-[2-(4-chlorophenyl)ethyl]-4-[(2,6-dimethylphenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole (CID 13104890) is 1-[[2-[2-(4-chlorophenyl)ethyl]-4-[(2,6-dimethylphenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[2-[2-(4-chlorophenyl)ethyl]-4-[(2,6-dimethylphenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[2-[2-(4-chlorophenyl)ethyl]-4-[(2,6-dimethylphenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole is Cc1cccc(C)c1SCC1COC(CCc2ccc(Cl)cc2)(Cn2ccnc2)O1.
What is the InChIKey of 1-[[2-[2-(4-chlorophenyl)ethyl]-4-[(2,6-dimethylphenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The InChIKey is XUVYFJGGVVDSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O2S/c1-18-4-3-5-19(2)23(18)30-15-22-14-28-24(29-22,16-27-13-12-26-17-27)11-10-20-6-8-21(25)9-7-20/h3-9,12-13,17,22H,10-11,14-16H2,1-2H3.
What are the key properties of 1-[[2-[2-(4-chlorophenyl)ethyl]-4-[(2,6-dimethylphenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
1-[[2-[2-(4-chlorophenyl)ethyl]-4-[(2,6-dimethylphenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole has a molecular weight of 443.01 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[2-(4-chlorophenyl)ethyl]-4-[(2,6-dimethylphenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole is sourced from PubChem (CID 13104890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).