(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

C11H9BrN2O3S — CID 872597

IUPAC(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cc(/C=C2/NC(=S)NC2=O)cc(Br)c1O
InChIInChI=1S/C11H9BrN2O3S/c1-17-8-4-5(2-6(12)9(8)15)3-7-10(16)14-11(18)13-7/h2-4,15H,1H3,(H2,13,14,16,18)/b7-3+
InChIKeyZDWWYCGKIASNFO-XVNBXDOJSA-N
MW329.18 g/mol
LogP1.51
Rot. Bonds2

About (5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 872597) has the molecular formula C11H9BrN2O3S and a molecular weight of 329.18 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID872597
Molecular FormulaC11H9BrN2O3S
Molecular Weight329.18 g/mol
Exact Mass327.95
IUPAC Name(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cc(/C=C2/NC(=S)NC2=O)cc(Br)c1O
InChIInChI=1S/C11H9BrN2O3S/c1-17-8-4-5(2-6(12)9(8)15)3-7-10(16)14-11(18)13-7/h2-4,15H,1H3,(H2,13,14,16,18)/b7-3+
InChIKeyZDWWYCGKIASNFO-XVNBXDOJSA-N
XLogP1.51
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2164881
(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 727334
5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2880632
2-[2-bromo-6-methoxy-4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 50871453
5-[(3,5-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2853863
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5335495
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 717415
(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2415326
5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]imidazolidine-2,4-dione
CID 3938732
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-butyl-2-sulfanylideneimidazolidin-4-one
CID 8023308
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6269774
5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 3096391

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 872597) is (5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is COc1cc(/C=C2/NC(=S)NC2=O)cc(Br)c1O.
What is the InChIKey of (5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is ZDWWYCGKIASNFO-XVNBXDOJSA-N. The full InChI is InChI=1S/C11H9BrN2O3S/c1-17-8-4-5(2-6(12)9(8)15)3-7-10(16)14-11(18)13-7/h2-4,15H,1H3,(H2,13,14,16,18)/b7-3+.
What are the key properties of (5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 329.18 g/mol, XLogP of 1.51, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 872597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).