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

C17H21ClN2O2S — CID 25143211

IUPAC1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(methylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole
SMILESCSC[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1
InChIInChI=1S/C17H21ClN2O2S/c1-23-11-16-10-21-17(22-16,12-20-9-8-19-13-20)7-6-14-2-4-15(18)5-3-14/h2-5,8-9,13,16H,6-7,10-12H2,1H3/t16-,17+/m0/s1
InChIKeyNFQLYCRAYNXTQV-DLBZAZTESA-N
MW352.89 g/mol
LogP3.64
Rot. Bonds7

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

1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(methylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole (PubChem CID 25143211) has the molecular formula C17H21ClN2O2S and a molecular weight of 352.89 g/mol. Its IUPAC name is 1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(methylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(methylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole
PubChem CID25143211
Molecular FormulaC17H21ClN2O2S
Molecular Weight352.89 g/mol
Exact Mass352.10
IUPAC Name1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(methylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole
SMILESCSC[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1
InChIInChI=1S/C17H21ClN2O2S/c1-23-11-16-10-21-17(22-16,12-20-9-8-19-13-20)7-6-14-2-4-15(18)5-3-14/h2-5,8-9,13,16H,6-7,10-12H2,1H3/t16-,17+/m0/s1
InChIKeyNFQLYCRAYNXTQV-DLBZAZTESA-N
XLogP3.64
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.89
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(methylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole with MolForge

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Related Compounds

4-((((2S,4S)-2-(2-(4-Chlorophenyl)ethyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methyl)thio)benzenamine
CID 60876
Azalanstat Dihydrochloride
CID 6918262
iso-Azalansta
CID 9867329
1-(((2R,4R)-2-(4-chlorophenethyl)-4-methyl-1,3-dioxolan-2-yl)methyl)-1H-imidazole hydrochloride
CID 11624321
1-Azolyl-4-phenyl-2-butanone, 49a
CID 12816469
Imidazole-dioxolane, 17
CID 24875326
1-[[2-(2-Phenylethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
CID 25143347
Imidazole-dioxolane, 16
CID 42636947
2-(2-(4-chlorophenyl)ethyl)-2-((1H-imidazol-1-yl)methyl)-1,3-dioxolane
CID 11500273
Imidazole-dioxolane, 6
CID 11384868
Imidazole-dioxolane, 12
CID 13104875
Imidazole-dioxolane, 3
CID 25142936

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(methylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole?
The IUPAC name of 1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(methylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole (CID 25143211) is 1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(methylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(methylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(methylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole is CSC[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1.
What is the InChIKey of 1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(methylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole?
The InChIKey is NFQLYCRAYNXTQV-DLBZAZTESA-N. The full InChI is InChI=1S/C17H21ClN2O2S/c1-23-11-16-10-21-17(22-16,12-20-9-8-19-13-20)7-6-14-2-4-15(18)5-3-14/h2-5,8-9,13,16H,6-7,10-12H2,1H3/t16-,17+/m0/s1.
What are the key properties of 1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(methylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole?
1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(methylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole has a molecular weight of 352.89 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(methylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole is sourced from PubChem (CID 25143211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).