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

C22H23ClN2O2S — CID 25142936

IUPAC1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(phenylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole
SMILESClc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](CSc3ccccc3)O2)cc1
InChIInChI=1S/C22H23ClN2O2S/c23-19-8-6-18(7-9-19)10-11-22(16-25-13-12-24-17-25)26-14-20(27-22)15-28-21-4-2-1-3-5-21/h1-9,12-13,17,20H,10-11,14-16H2/t20-,22+/m0/s1
InChIKeyRZJAKIZOPWLXJW-RBBKRZOGSA-N
MW414.96 g/mol
LogP5.07
Rot. Bonds8

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

1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(phenylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole (PubChem CID 25142936) has the molecular formula C22H23ClN2O2S and a molecular weight of 414.96 g/mol. Its IUPAC name is 1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(phenylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(phenylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole
PubChem CID25142936
Molecular FormulaC22H23ClN2O2S
Molecular Weight414.96 g/mol
Exact Mass414.12
IUPAC Name1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(phenylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole
SMILESClc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](CSc3ccccc3)O2)cc1
InChIInChI=1S/C22H23ClN2O2S/c23-19-8-6-18(7-9-19)10-11-22(16-25-13-12-24-17-25)26-14-20(27-22)15-28-21-4-2-1-3-5-21/h1-9,12-13,17,20H,10-11,14-16H2/t20-,22+/m0/s1
InChIKeyRZJAKIZOPWLXJW-RBBKRZOGSA-N
XLogP5.07
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.96
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(phenylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole?
The IUPAC name of 1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(phenylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole (CID 25142936) is 1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(phenylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(phenylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(phenylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole is Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](CSc3ccccc3)O2)cc1.
What is the InChIKey of 1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(phenylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole?
The InChIKey is RZJAKIZOPWLXJW-RBBKRZOGSA-N. The full InChI is InChI=1S/C22H23ClN2O2S/c23-19-8-6-18(7-9-19)10-11-22(16-25-13-12-24-17-25)26-14-20(27-22)15-28-21-4-2-1-3-5-21/h1-9,12-13,17,20H,10-11,14-16H2/t20-,22+/m0/s1.
What are the key properties of 1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(phenylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole?
1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(phenylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole has a molecular weight of 414.96 g/mol, XLogP of 5.07, 8 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-(phenylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole is sourced from PubChem (CID 25142936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).