(5S)-3-[(5-bromo-2-hydroxyphenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione

C13H14BrN3O3 — CID 2644130

IUPAC(5S)-3-[(5-bromo-2-hydroxyphenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione
SMILESCC[C@]1(C)NC(=O)N(N=Cc2cc(Br)ccc2O)C1=O
InChIInChI=1S/C13H14BrN3O3/c1-3-13(2)11(19)17(12(20)16-13)15-7-8-6-9(14)4-5-10(8)18/h4-7,18H,3H2,1-2H3,(H,16,20)/t13-/m0/s1
InChIKeyJJRIKYFQELWHNO-ZDUSSCGKSA-N
MW340.18 g/mol
LogP2.21
Rot. Bonds3

About (5S)-3-[(5-bromo-2-hydroxyphenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione

(5S)-3-[(5-bromo-2-hydroxyphenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione (PubChem CID 2644130) has the molecular formula C13H14BrN3O3 and a molecular weight of 340.18 g/mol. Its IUPAC name is (5S)-3-[(5-bromo-2-hydroxyphenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[(5-bromo-2-hydroxyphenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione
PubChem CID2644130
Molecular FormulaC13H14BrN3O3
Molecular Weight340.18 g/mol
Exact Mass339.02
IUPAC Name(5S)-3-[(5-bromo-2-hydroxyphenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione
SMILESCC[C@]1(C)NC(=O)N(N=Cc2cc(Br)ccc2O)C1=O
InChIInChI=1S/C13H14BrN3O3/c1-3-13(2)11(19)17(12(20)16-13)15-7-8-6-9(14)4-5-10(8)18/h4-7,18H,3H2,1-2H3,(H,16,20)/t13-/m0/s1
InChIKeyJJRIKYFQELWHNO-ZDUSSCGKSA-N
XLogP2.21
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione
CID 42912678
3-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione
CID 135558475
3-[(E)-(4-bromothiophen-2-yl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione
CID 42995813
(5S)-5-ethyl-3-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-5-methylimidazolidine-2,4-dione
CID 135562512
(5S)-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione
CID 135852539
(5S)-3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione
CID 135852536
(5S)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione
CID 2695701
(5S)-5-ethyl-5-methyl-3-[(2,4,6-trimethylphenyl)methylideneamino]imidazolidine-2,4-dione
CID 2644225
(5R)-3-[(2,6-difluorophenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione
CID 2644230
5-ethyl-3-[(E)-furan-2-ylmethylideneamino]-5-methylimidazolidine-2,4-dione
CID 16556217
(5R)-3-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-5-ethyl-5-phenylimidazolidine-2,4-dione
CID 9296822
3-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-ethyl-5-methylimidazolidine-2,4-dione
CID 18291300

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(5-bromo-2-hydroxyphenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione?
The IUPAC name of (5S)-3-[(5-bromo-2-hydroxyphenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione (CID 2644130) is (5S)-3-[(5-bromo-2-hydroxyphenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-[(5-bromo-2-hydroxyphenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-[(5-bromo-2-hydroxyphenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione is CC[C@]1(C)NC(=O)N(N=Cc2cc(Br)ccc2O)C1=O.
What is the InChIKey of (5S)-3-[(5-bromo-2-hydroxyphenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione?
The InChIKey is JJRIKYFQELWHNO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H14BrN3O3/c1-3-13(2)11(19)17(12(20)16-13)15-7-8-6-9(14)4-5-10(8)18/h4-7,18H,3H2,1-2H3,(H,16,20)/t13-/m0/s1.
What are the key properties of (5S)-3-[(5-bromo-2-hydroxyphenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione?
(5S)-3-[(5-bromo-2-hydroxyphenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione has a molecular weight of 340.18 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(5-bromo-2-hydroxyphenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 2644130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).