2-[(4S)-4-(2-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

C16H18BrN3O5S — CID 2646985

IUPAC2-[(4S)-4-(2-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESC[C@@]1(c2ccccc2Br)NC(=O)N(CC(=O)N[C@@H]2CCS(=O)(=O)C2)C1=O
InChIInChI=1S/C16H18BrN3O5S/c1-16(11-4-2-3-5-12(11)17)14(22)20(15(23)19-16)8-13(21)18-10-6-7-26(24,25)9-10/h2-5,10H,6-9H2,1H3,(H,18,21)(H,19,23)/t10-,16+/m1/s1
InChIKeyIHWKDSPDGNBQLC-HWPZZCPQSA-N
MW444.31 g/mol
LogP0.52
Rot. Bonds4

About 2-[(4S)-4-(2-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

2-[(4S)-4-(2-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 2646985) has the molecular formula C16H18BrN3O5S and a molecular weight of 444.31 g/mol. Its IUPAC name is 2-[(4S)-4-(2-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[(4S)-4-(2-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID2646985
Molecular FormulaC16H18BrN3O5S
Molecular Weight444.31 g/mol
Exact Mass443.02
IUPAC Name2-[(4S)-4-(2-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESC[C@@]1(c2ccccc2Br)NC(=O)N(CC(=O)N[C@@H]2CCS(=O)(=O)C2)C1=O
InChIInChI=1S/C16H18BrN3O5S/c1-16(11-4-2-3-5-12(11)17)14(22)20(15(23)19-16)8-13(21)18-10-6-7-26(24,25)9-10/h2-5,10H,6-9H2,1H3,(H,18,21)(H,19,23)/t10-,16+/m1/s1
InChIKeyIHWKDSPDGNBQLC-HWPZZCPQSA-N
XLogP0.52
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.31
LogP ≤ 50.52
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

N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 2646971
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 2646977
2-[4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 3392202
2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 2708847
2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 2503024
2-[(4S)-4-(2-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-propan-2-ylacetamide
CID 2584097
2-[(4S)-4-benzyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 2647082
2-[(4R)-4-(2-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-cyclopentylacetamide
CID 2711182
N-(4-acetamidophenyl)-2-[(4R)-4-(2-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 92786642
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 7180879
N-cyclohexyl-2-[(4S)-4-(2-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 94815011
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4S)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 8011881

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-(2-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-[(4S)-4-(2-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (CID 2646985) is 2-[(4S)-4-(2-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-[(4S)-4-(2-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-[(4S)-4-(2-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is C[C@@]1(c2ccccc2Br)NC(=O)N(CC(=O)N[C@@H]2CCS(=O)(=O)C2)C1=O.
What is the InChIKey of 2-[(4S)-4-(2-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is IHWKDSPDGNBQLC-HWPZZCPQSA-N. The full InChI is InChI=1S/C16H18BrN3O5S/c1-16(11-4-2-3-5-12(11)17)14(22)20(15(23)19-16)8-13(21)18-10-6-7-26(24,25)9-10/h2-5,10H,6-9H2,1H3,(H,18,21)(H,19,23)/t10-,16+/m1/s1.
What are the key properties of 2-[(4S)-4-(2-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
2-[(4S)-4-(2-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 444.31 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-(2-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 2646985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).