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

C18H16N2O3S — CID 91659291

IUPAC(5E)-3-benzyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cc(/C=C2/NC(=S)N(Cc3ccccc3)C2=O)ccc1O
InChIInChI=1S/C18H16N2O3S/c1-23-16-10-13(7-8-15(16)21)9-14-17(22)20(18(24)19-14)11-12-5-3-2-4-6-12/h2-10,21H,11H2,1H3,(H,19,24)/b14-9+
InChIKeyKZCSBDFQEJEKBS-NTEUORMPSA-N
MW340.40 g/mol
LogP2.66
Rot. Bonds4

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

(5E)-3-benzyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 91659291) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is (5E)-3-benzyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-benzyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID91659291
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name(5E)-3-benzyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cc(/C=C2/NC(=S)N(Cc3ccccc3)C2=O)ccc1O
InChIInChI=1S/C18H16N2O3S/c1-23-16-10-13(7-8-15(16)21)9-14-17(22)20(18(24)19-14)11-12-5-3-2-4-6-12/h2-10,21H,11H2,1H3,(H,19,24)/b14-9+
InChIKeyKZCSBDFQEJEKBS-NTEUORMPSA-N
XLogP2.66
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.66
H-Bond Donors ≤ 52
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)-3-(2-chlorophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 9341564
(5Z)-3-[(2-chlorophenyl)methyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 26502353
3-benzyl-5-[(3-chloro-4-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 4084865
(5E)-3-benzyl-5-[(3-chloro-4-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 6006049
(5E)-3-benzyl-5-[(3-ethoxy-4-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 126199339
(5E)-3-benzyl-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 126207442
2-[4-[(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-bromo-6-methoxyphenoxy]acetamide
CID 3562581
(5E)-3-benzyl-5-[(3-bromo-4-hydroxyphenyl)methylidene]imidazolidine-2,4-dione
CID 126213828
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-benzyl-2-sulfanylideneimidazolidin-4-one
CID 10980664
(5E)-3-[(4-fluorophenyl)methyl]-5-[(3-hydroxy-4-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 750602
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 17465390
(5E)-3-benzyl-5-[(4-methoxy-3-nitrophenyl)methylidene]imidazolidine-2,4-dione
CID 126204208

Frequently Asked Questions

What is the IUPAC name of (5E)-3-benzyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-3-benzyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 91659291) is (5E)-3-benzyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-3-benzyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-3-benzyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is COc1cc(/C=C2/NC(=S)N(Cc3ccccc3)C2=O)ccc1O.
What is the InChIKey of (5E)-3-benzyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is KZCSBDFQEJEKBS-NTEUORMPSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-23-16-10-13(7-8-15(16)21)9-14-17(22)20(18(24)19-14)11-12-5-3-2-4-6-12/h2-10,21H,11H2,1H3,(H,19,24)/b14-9+.
What are the key properties of (5E)-3-benzyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-3-benzyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 340.40 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-benzyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 91659291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).