[(2R,5R)-2-(4-chlorophenyl)-2-(2-imidazol-1-ylethyl)-1,3-oxathiolan-5-yl]methyl benzoate

C22H21ClN2O3S — CID 14981807

IUPAC[(2R,5R)-2-(4-chlorophenyl)-2-(2-imidazol-1-ylethyl)-1,3-oxathiolan-5-yl]methyl benzoate
SMILESO=C(OC[C@@H]1CS[C@](CCn2ccnc2)(c2ccc(Cl)cc2)O1)c1ccccc1
InChIInChI=1S/C22H21ClN2O3S/c23-19-8-6-18(7-9-19)22(10-12-25-13-11-24-16-25)28-20(15-29-22)14-27-21(26)17-4-2-1-3-5-17/h1-9,11,13,16,20H,10,12,14-15H2/t20-,22-/m1/s1
InChIKeyTWWZQMWKVDMDRZ-IFMALSPDSA-N
MW428.94 g/mol
LogP4.77
Rot. Bonds7

About [(2R,5R)-2-(4-chlorophenyl)-2-(2-imidazol-1-ylethyl)-1,3-oxathiolan-5-yl]methyl benzoate

[(2R,5R)-2-(4-chlorophenyl)-2-(2-imidazol-1-ylethyl)-1,3-oxathiolan-5-yl]methyl benzoate (PubChem CID 14981807) has the molecular formula C22H21ClN2O3S and a molecular weight of 428.94 g/mol. Its IUPAC name is [(2R,5R)-2-(4-chlorophenyl)-2-(2-imidazol-1-ylethyl)-1,3-oxathiolan-5-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,5R)-2-(4-chlorophenyl)-2-(2-imidazol-1-ylethyl)-1,3-oxathiolan-5-yl]methyl benzoate
PubChem CID14981807
Molecular FormulaC22H21ClN2O3S
Molecular Weight428.94 g/mol
Exact Mass428.10
IUPAC Name[(2R,5R)-2-(4-chlorophenyl)-2-(2-imidazol-1-ylethyl)-1,3-oxathiolan-5-yl]methyl benzoate
SMILESO=C(OC[C@@H]1CS[C@](CCn2ccnc2)(c2ccc(Cl)cc2)O1)c1ccccc1
InChIInChI=1S/C22H21ClN2O3S/c23-19-8-6-18(7-9-19)22(10-12-25-13-11-24-16-25)28-20(15-29-22)14-27-21(26)17-4-2-1-3-5-17/h1-9,11,13,16,20H,10,12,14-15H2/t20-,22-/m1/s1
InChIKeyTWWZQMWKVDMDRZ-IFMALSPDSA-N
XLogP4.77
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.94
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,4S)-2-(4-chlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate
CID 13263560
[(2R)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate
CID 143933599
[(4S)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate
CID 67001670
(E)-N-[[2-(4-chlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]-2-imidazol-1-yl-1-phenylethanimine
CID 6482197
[(2S,4R)-2-(4-chlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate
CID 15314297
1-[2-[2-[(4-chlorophenyl)methyl]-1,3-dithiolan-2-yl]ethyl]imidazole
CID 20518875
1-[3-[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]propyl]imidazole
CID 70545882
1-[[(2S,4S)-2-(4-chlorophenyl)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 154680857
1-[3-[2-(4-chlorophenyl)-4,5-dimethyl-1,3-dioxolan-2-yl]propyl]imidazole
CID 20547718
1-[4-[[2-(4-chlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]ethanone
CID 21318640
[2-(2-bromoethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-4-yl]methyl benzoate
CID 20507973
[(4S)-2-(chloromethyl)-2-phenyl-1,3-dioxolan-4-yl]methyl benzoate
CID 58526629

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-(4-chlorophenyl)-2-(2-imidazol-1-ylethyl)-1,3-oxathiolan-5-yl]methyl benzoate?
The IUPAC name of [(2R,5R)-2-(4-chlorophenyl)-2-(2-imidazol-1-ylethyl)-1,3-oxathiolan-5-yl]methyl benzoate (CID 14981807) is [(2R,5R)-2-(4-chlorophenyl)-2-(2-imidazol-1-ylethyl)-1,3-oxathiolan-5-yl]methyl benzoate.
What is the SMILES notation for [(2R,5R)-2-(4-chlorophenyl)-2-(2-imidazol-1-ylethyl)-1,3-oxathiolan-5-yl]methyl benzoate?
The canonical SMILES for [(2R,5R)-2-(4-chlorophenyl)-2-(2-imidazol-1-ylethyl)-1,3-oxathiolan-5-yl]methyl benzoate is O=C(OC[C@@H]1CS[C@](CCn2ccnc2)(c2ccc(Cl)cc2)O1)c1ccccc1.
What is the InChIKey of [(2R,5R)-2-(4-chlorophenyl)-2-(2-imidazol-1-ylethyl)-1,3-oxathiolan-5-yl]methyl benzoate?
The InChIKey is TWWZQMWKVDMDRZ-IFMALSPDSA-N. The full InChI is InChI=1S/C22H21ClN2O3S/c23-19-8-6-18(7-9-19)22(10-12-25-13-11-24-16-25)28-20(15-29-22)14-27-21(26)17-4-2-1-3-5-17/h1-9,11,13,16,20H,10,12,14-15H2/t20-,22-/m1/s1.
What are the key properties of [(2R,5R)-2-(4-chlorophenyl)-2-(2-imidazol-1-ylethyl)-1,3-oxathiolan-5-yl]methyl benzoate?
[(2R,5R)-2-(4-chlorophenyl)-2-(2-imidazol-1-ylethyl)-1,3-oxathiolan-5-yl]methyl benzoate has a molecular weight of 428.94 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-2-(4-chlorophenyl)-2-(2-imidazol-1-ylethyl)-1,3-oxathiolan-5-yl]methyl benzoate is sourced from PubChem (CID 14981807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).