(3S,5R)-3-[1-benzyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-5-methyloxolan-2-one

C21H19FN2O2S — CID 40720178

IUPAC(3S,5R)-3-[1-benzyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-5-methyloxolan-2-one
SMILESC[C@@H]1C[C@H](Sc2ncc(-c3ccc(F)cc3)n2Cc2ccccc2)C(=O)O1
InChIInChI=1S/C21H19FN2O2S/c1-14-11-19(20(25)26-14)27-21-23-12-18(16-7-9-17(22)10-8-16)24(21)13-15-5-3-2-4-6-15/h2-10,12,14,19H,11,13H2,1H3/t14-,19+/m1/s1
InChIKeyZZZAJMWAJMCLCB-KUHUBIRLSA-N
MW382.46 g/mol
LogP4.53
Rot. Bonds5

About (3S,5R)-3-[1-benzyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-5-methyloxolan-2-one

(3S,5R)-3-[1-benzyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-5-methyloxolan-2-one (PubChem CID 40720178) has the molecular formula C21H19FN2O2S and a molecular weight of 382.46 g/mol. Its IUPAC name is (3S,5R)-3-[1-benzyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,5R)-3-[1-benzyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-5-methyloxolan-2-one
PubChem CID40720178
Molecular FormulaC21H19FN2O2S
Molecular Weight382.46 g/mol
Exact Mass382.12
IUPAC Name(3S,5R)-3-[1-benzyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-5-methyloxolan-2-one
SMILESC[C@@H]1C[C@H](Sc2ncc(-c3ccc(F)cc3)n2Cc2ccccc2)C(=O)O1
InChIInChI=1S/C21H19FN2O2S/c1-14-11-19(20(25)26-14)27-21-23-12-18(16-7-9-17(22)10-8-16)24(21)13-15-5-3-2-4-6-15/h2-10,12,14,19H,11,13H2,1H3/t14-,19+/m1/s1
InChIKeyZZZAJMWAJMCLCB-KUHUBIRLSA-N
XLogP4.53
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,5R)-3-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
CID 9399379
(3R,5R)-3-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
CID 9399365
1-benzyl-5-(4-fluorophenyl)-2-(methoxymethylsulfanyl)imidazole
CID 39952603
(3R,5S)-3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
CID 40987767
3-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 4881901
(3S,5R)-3-benzylsulfanyl-5-methyloxolan-2-one
CID 95154271
(2S)-2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 7988298
(2S)-2-[1-benzyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-carbamoyl-3-methylbutanamide
CID 41190619
(3S,5R)-3-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
CID 40718138
(3S,5S)-3-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-5-methyloxolan-2-one
CID 41083030
2-[[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135450606
3-(3-hydroxypropyl)-2-[(3R,5R)-5-methyl-2-oxooxolan-3-yl]sulfanylquinazolin-4-one
CID 25498865

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-[1-benzyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-5-methyloxolan-2-one?
The IUPAC name of (3S,5R)-3-[1-benzyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-5-methyloxolan-2-one (CID 40720178) is (3S,5R)-3-[1-benzyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-5-methyloxolan-2-one.
What is the SMILES notation for (3S,5R)-3-[1-benzyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-5-methyloxolan-2-one?
The canonical SMILES for (3S,5R)-3-[1-benzyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-5-methyloxolan-2-one is C[C@@H]1C[C@H](Sc2ncc(-c3ccc(F)cc3)n2Cc2ccccc2)C(=O)O1.
What is the InChIKey of (3S,5R)-3-[1-benzyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-5-methyloxolan-2-one?
The InChIKey is ZZZAJMWAJMCLCB-KUHUBIRLSA-N. The full InChI is InChI=1S/C21H19FN2O2S/c1-14-11-19(20(25)26-14)27-21-23-12-18(16-7-9-17(22)10-8-16)24(21)13-15-5-3-2-4-6-15/h2-10,12,14,19H,11,13H2,1H3/t14-,19+/m1/s1.
What are the key properties of (3S,5R)-3-[1-benzyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-5-methyloxolan-2-one?
(3S,5R)-3-[1-benzyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-5-methyloxolan-2-one has a molecular weight of 382.46 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-[1-benzyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-5-methyloxolan-2-one is sourced from PubChem (CID 40720178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).