3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione

C16H12BrN3O5S — CID 18074722

IUPAC3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
SMILESCC1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(CC(=O)c2ccc(Br)s2)C1=O
InChIInChI=1S/C16H12BrN3O5S/c1-16(9-2-4-10(5-3-9)20(24)25)14(22)19(15(23)18-16)8-11(21)12-6-7-13(17)26-12/h2-7H,8H2,1H3,(H,18,23)
InChIKeyJGYBDLJXKFBDPN-UHFFFAOYSA-N
MW438.26 g/mol
LogP3.07
Rot. Bonds5

About 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione

3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione (PubChem CID 18074722) has the molecular formula C16H12BrN3O5S and a molecular weight of 438.26 g/mol. Its IUPAC name is 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
PubChem CID18074722
Molecular FormulaC16H12BrN3O5S
Molecular Weight438.26 g/mol
Exact Mass436.97
IUPAC Name3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
SMILESCC1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(CC(=O)c2ccc(Br)s2)C1=O
InChIInChI=1S/C16H12BrN3O5S/c1-16(9-2-4-10(5-3-9)20(24)25)14(22)19(15(23)18-16)8-11(21)12-6-7-13(17)26-12/h2-7H,8H2,1H3,(H,18,23)
InChIKeyJGYBDLJXKFBDPN-UHFFFAOYSA-N
XLogP3.07
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.26
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2-[4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 24562010
(5R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 40895044
(5S)-3-[2-(3,4-difluorophenyl)-2-oxoethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 7180183
(5S)-3-[2-[2,4-bis(difluoromethoxy)phenyl]-2-oxoethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 41170247
(5S)-3-[2-(1-adamantyl)-2-oxoethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 7180129
N-[(2R)-3-methylbutan-2-yl]-2-[(4S)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 7180175
N-(2,6-difluorophenyl)-2-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 7180337
5-(4-tert-butylphenyl)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 3998929
N-(cyclohexylmethyl)-2-[(4S)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 7180369
N-[(2R)-1-methoxypropan-2-yl]-2-[(4S)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 7180214
(5R)-3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 7180197
2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-[(4-nitrophenyl)methyl]acetamide
CID 55530375

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione?
The IUPAC name of 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione (CID 18074722) is 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione.
What is the SMILES notation for 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione?
The canonical SMILES for 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione is CC1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(CC(=O)c2ccc(Br)s2)C1=O.
What is the InChIKey of 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione?
The InChIKey is JGYBDLJXKFBDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O5S/c1-16(9-2-4-10(5-3-9)20(24)25)14(22)19(15(23)18-16)8-11(21)12-6-7-13(17)26-12/h2-7H,8H2,1H3,(H,18,23).
What are the key properties of 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione?
3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione has a molecular weight of 438.26 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 18074722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).