(5S)-3-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-5-methyl-5-(4-propan-2-ylphenyl)imidazolidine-2,4-dione

C17H22N2O5S — CID 11925914

IUPAC(5S)-3-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-5-methyl-5-(4-propan-2-ylphenyl)imidazolidine-2,4-dione
SMILESCC(C)c1ccc([C@]2(C)NC(=O)N([C@H]3CS(=O)(=O)C[C@@H]3O)C2=O)cc1
InChIInChI=1S/C17H22N2O5S/c1-10(2)11-4-6-12(7-5-11)17(3)15(21)19(16(22)18-17)13-8-25(23,24)9-14(13)20/h4-7,10,13-14,20H,8-9H2,1-3H3,(H,18,22)/t13-,14-,17-/m0/s1
InChIKeyMDWATQKLBHHBNH-ZQIUZPCESA-N
MW366.44 g/mol
LogP0.73
Rot. Bonds3

About (5S)-3-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-5-methyl-5-(4-propan-2-ylphenyl)imidazolidine-2,4-dione

(5S)-3-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-5-methyl-5-(4-propan-2-ylphenyl)imidazolidine-2,4-dione (PubChem CID 11925914) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is (5S)-3-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-5-methyl-5-(4-propan-2-ylphenyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-5-methyl-5-(4-propan-2-ylphenyl)imidazolidine-2,4-dione
PubChem CID11925914
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Name(5S)-3-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-5-methyl-5-(4-propan-2-ylphenyl)imidazolidine-2,4-dione
SMILESCC(C)c1ccc([C@]2(C)NC(=O)N([C@H]3CS(=O)(=O)C[C@@H]3O)C2=O)cc1
InChIInChI=1S/C17H22N2O5S/c1-10(2)11-4-6-12(7-5-11)17(3)15(21)19(16(22)18-17)13-8-25(23,24)9-14(13)20/h4-7,10,13-14,20H,8-9H2,1-3H3,(H,18,22)/t13-,14-,17-/m0/s1
InChIKeyMDWATQKLBHHBNH-ZQIUZPCESA-N
XLogP0.73
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

(5R)-5-(2,4-dichlorophenyl)-3-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-5-methylimidazolidine-2,4-dione
CID 11925800
(5R)-3-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione
CID 11925838
3,5-dimethyl-5-(4-propan-2-ylphenyl)imidazolidine-2,4-dione
CID 60585647
2-[(4S)-4-methyl-2,5-dioxo-4-(4-propan-2-ylphenyl)imidazolidin-1-yl]acetic acid
CID 30054775
(5R)-5-benzyl-3-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-5-phenylimidazolidine-2,4-dione
CID 11925874
(5S)-5-methyl-3-[[(2S)-oxolan-2-yl]methyl]-5-(4-propan-2-ylphenyl)imidazolidine-2,4-dione
CID 8643575
(5S)-5-methyl-3-[[(2R)-oxolan-2-yl]methyl]-5-(4-propan-2-ylphenyl)imidazolidine-2,4-dione
CID 8643587
(3S)-3'-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 11925778
3-[2-(azetidin-1-yl)-2-oxoethyl]-5-methyl-5-(4-propan-2-ylphenyl)imidazolidine-2,4-dione
CID 43071602
N-[(2S)-3-methylbutan-2-yl]-2-[(4S)-4-methyl-2,5-dioxo-4-(4-propan-2-ylphenyl)imidazolidin-1-yl]acetamide
CID 7802579
(5R)-5-methyl-3-(3-oxobutyl)-5-(4-propan-2-ylphenyl)imidazolidine-2,4-dione
CID 7571644
(5R)-3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-5-methyl-5-(4-propan-2-ylphenyl)imidazolidine-2,4-dione
CID 7802502

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-5-methyl-5-(4-propan-2-ylphenyl)imidazolidine-2,4-dione?
The IUPAC name of (5S)-3-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-5-methyl-5-(4-propan-2-ylphenyl)imidazolidine-2,4-dione (CID 11925914) is (5S)-3-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-5-methyl-5-(4-propan-2-ylphenyl)imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-5-methyl-5-(4-propan-2-ylphenyl)imidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-5-methyl-5-(4-propan-2-ylphenyl)imidazolidine-2,4-dione is CC(C)c1ccc([C@]2(C)NC(=O)N([C@H]3CS(=O)(=O)C[C@@H]3O)C2=O)cc1.
What is the InChIKey of (5S)-3-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-5-methyl-5-(4-propan-2-ylphenyl)imidazolidine-2,4-dione?
The InChIKey is MDWATQKLBHHBNH-ZQIUZPCESA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-10(2)11-4-6-12(7-5-11)17(3)15(21)19(16(22)18-17)13-8-25(23,24)9-14(13)20/h4-7,10,13-14,20H,8-9H2,1-3H3,(H,18,22)/t13-,14-,17-/m0/s1.
What are the key properties of (5S)-3-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-5-methyl-5-(4-propan-2-ylphenyl)imidazolidine-2,4-dione?
(5S)-3-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-5-methyl-5-(4-propan-2-ylphenyl)imidazolidine-2,4-dione has a molecular weight of 366.44 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-5-methyl-5-(4-propan-2-ylphenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 11925914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).