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

C23H25Cl3N2O2S — CID 70532832

IUPAC1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(2-chlorophenyl)methylsulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
SMILESCl.Clc1ccc(CC[C@]2(Cn3ccnc3)OC[C@@H](CSCc3ccccc3Cl)O2)cc1
InChIInChI=1S/C23H24Cl2N2O2S.ClH/c24-20-7-5-18(6-8-20)9-10-23(16-27-12-11-26-17-27)28-13-21(29-23)15-30-14-19-3-1-2-4-22(19)25;/h1-8,11-12,17,21H,9-10,13-16H2;1H/t21-,23-;/m0./s1
InChIKeyFPHHUEHTDONSIJ-IUQUCOCYSA-N
MW499.89 g/mol
LogP6.29
Rot. Bonds9

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

1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(2-chlorophenyl)methylsulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride (PubChem CID 70532832) has the molecular formula C23H25Cl3N2O2S and a molecular weight of 499.89 g/mol. Its IUPAC name is 1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(2-chlorophenyl)methylsulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride.

Molecular Properties

Compound Name1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(2-chlorophenyl)methylsulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
PubChem CID70532832
Molecular FormulaC23H25Cl3N2O2S
Molecular Weight499.89 g/mol
Exact Mass498.07
IUPAC Name1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(2-chlorophenyl)methylsulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
SMILESCl.Clc1ccc(CC[C@]2(Cn3ccnc3)OC[C@@H](CSCc3ccccc3Cl)O2)cc1
InChIInChI=1S/C23H24Cl2N2O2S.ClH/c24-20-7-5-18(6-8-20)9-10-23(16-27-12-11-26-17-27)28-13-21(29-23)15-30-14-19-3-1-2-4-22(19)25;/h1-8,11-12,17,21H,9-10,13-16H2;1H/t21-,23-;/m0./s1
InChIKeyFPHHUEHTDONSIJ-IUQUCOCYSA-N
XLogP6.29
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.89
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[4-[(2-chlorophenyl)methylsulfanylmethyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507852
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
1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(naphthalen-2-ylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
CID 25142802
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
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-[(2-chlorophenyl)methoxymethyl]-2-[2-(4-fluorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508252
1-[[2-[2-(4-chlorophenyl)ethyl]-4-propyl-1,3-dioxolan-2-yl]methyl]imidazole
CID 20547720
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-[[2-[2-(4-chlorophenyl)ethyl]-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
CID 67157895

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(2-chlorophenyl)methylsulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride?
The IUPAC name of 1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(2-chlorophenyl)methylsulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride (CID 70532832) is 1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(2-chlorophenyl)methylsulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride.
What is the SMILES notation for 1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(2-chlorophenyl)methylsulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride?
The canonical SMILES for 1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(2-chlorophenyl)methylsulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride is Cl.Clc1ccc(CC[C@]2(Cn3ccnc3)OC[C@@H](CSCc3ccccc3Cl)O2)cc1.
What is the InChIKey of 1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(2-chlorophenyl)methylsulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride?
The InChIKey is FPHHUEHTDONSIJ-IUQUCOCYSA-N. The full InChI is InChI=1S/C23H24Cl2N2O2S.ClH/c24-20-7-5-18(6-8-20)9-10-23(16-27-12-11-26-17-27)28-13-21(29-23)15-30-14-19-3-1-2-4-22(19)25;/h1-8,11-12,17,21H,9-10,13-16H2;1H/t21-,23-;/m0./s1.
What are the key properties of 1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(2-chlorophenyl)methylsulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride?
1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(2-chlorophenyl)methylsulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride has a molecular weight of 499.89 g/mol, XLogP of 6.29, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(2-chlorophenyl)methylsulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride is sourced from PubChem (CID 70532832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).