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

C22H22BrClN2O2S — CID 44565470

IUPAC1-[[(2R,4S)-4-[(3-bromophenyl)sulfanylmethyl]-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILESClc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](CSc3cccc(Br)c3)O2)cc1
InChIInChI=1S/C22H22BrClN2O2S/c23-18-2-1-3-21(12-18)29-14-20-13-27-22(28-20,15-26-11-10-25-16-26)9-8-17-4-6-19(24)7-5-17/h1-7,10-12,16,20H,8-9,13-15H2/t20-,22+/m0/s1
InChIKeyTYSVOWQYRQTDSV-RBBKRZOGSA-N
MW493.85 g/mol
LogP5.84
Rot. Bonds8

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

1-[[(2R,4S)-4-[(3-bromophenyl)sulfanylmethyl]-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole (PubChem CID 44565470) has the molecular formula C22H22BrClN2O2S and a molecular weight of 493.85 g/mol. Its IUPAC name is 1-[[(2R,4S)-4-[(3-bromophenyl)sulfanylmethyl]-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[(2R,4S)-4-[(3-bromophenyl)sulfanylmethyl]-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
PubChem CID44565470
Molecular FormulaC22H22BrClN2O2S
Molecular Weight493.85 g/mol
Exact Mass492.03
IUPAC Name1-[[(2R,4S)-4-[(3-bromophenyl)sulfanylmethyl]-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILESClc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](CSc3cccc(Br)c3)O2)cc1
InChIInChI=1S/C22H22BrClN2O2S/c23-18-2-1-3-21(12-18)29-14-20-13-27-22(28-20,15-26-11-10-25-16-26)9-8-17-4-6-19(24)7-5-17/h1-7,10-12,16,20H,8-9,13-15H2/t20-,22+/m0/s1
InChIKeyTYSVOWQYRQTDSV-RBBKRZOGSA-N
XLogP5.84
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.85
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4S)-4-[(3-bromophenyl)sulfanylmethyl]-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The IUPAC name of 1-[[(2R,4S)-4-[(3-bromophenyl)sulfanylmethyl]-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole (CID 44565470) is 1-[[(2R,4S)-4-[(3-bromophenyl)sulfanylmethyl]-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[(2R,4S)-4-[(3-bromophenyl)sulfanylmethyl]-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[(2R,4S)-4-[(3-bromophenyl)sulfanylmethyl]-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole is Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](CSc3cccc(Br)c3)O2)cc1.
What is the InChIKey of 1-[[(2R,4S)-4-[(3-bromophenyl)sulfanylmethyl]-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The InChIKey is TYSVOWQYRQTDSV-RBBKRZOGSA-N. The full InChI is InChI=1S/C22H22BrClN2O2S/c23-18-2-1-3-21(12-18)29-14-20-13-27-22(28-20,15-26-11-10-25-16-26)9-8-17-4-6-19(24)7-5-17/h1-7,10-12,16,20H,8-9,13-15H2/t20-,22+/m0/s1.
What are the key properties of 1-[[(2R,4S)-4-[(3-bromophenyl)sulfanylmethyl]-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
1-[[(2R,4S)-4-[(3-bromophenyl)sulfanylmethyl]-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole has a molecular weight of 493.85 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4S)-4-[(3-bromophenyl)sulfanylmethyl]-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole is sourced from PubChem (CID 44565470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).