(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one

C11H9BrN2O2S — CID 5415553

IUPAC(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=O)/C(=C/c2cc(Br)ccc2O)NC1=S
InChIInChI=1S/C11H9BrN2O2S/c1-14-10(16)8(13-11(14)17)5-6-4-7(12)2-3-9(6)15/h2-5,15H,1H3,(H,13,17)/b8-5-
InChIKeyGBDXUGGKXIVQKW-YVMONPNESA-N
MW313.18 g/mol
LogP1.84
Rot. Bonds1

About (5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 5415553) has the molecular formula C11H9BrN2O2S and a molecular weight of 313.18 g/mol. Its IUPAC name is (5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID5415553
Molecular FormulaC11H9BrN2O2S
Molecular Weight313.18 g/mol
Exact Mass311.96
IUPAC Name(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=O)/C(=C/c2cc(Br)ccc2O)NC1=S
InChIInChI=1S/C11H9BrN2O2S/c1-14-10(16)8(13-11(14)17)5-6-4-7(12)2-3-9(6)15/h2-5,15H,1H3,(H,13,17)/b8-5-
InChIKeyGBDXUGGKXIVQKW-YVMONPNESA-N
XLogP1.84
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_I(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one (CID 5415553) is (5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one is CN1C(=O)/C(=C/c2cc(Br)ccc2O)NC1=S.
What is the InChIKey of (5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is GBDXUGGKXIVQKW-YVMONPNESA-N. The full InChI is InChI=1S/C11H9BrN2O2S/c1-14-10(16)8(13-11(14)17)5-6-4-7(12)2-3-9(6)15/h2-5,15H,1H3,(H,13,17)/b8-5-.
What are the key properties of (5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 313.18 g/mol, XLogP of 1.84, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 5415553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).