(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one

C13H14N2O3S — CID 822704

IUPAC(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cc(/C=C2\C(=O)N(C)C(=S)N2C)ccc1O
InChIInChI=1S/C13H14N2O3S/c1-14-9(12(17)15(2)13(14)19)6-8-4-5-10(16)11(7-8)18-3/h4-7,16H,1-3H3/b9-6+
InChIKeyNYOAHNFRWGGGLZ-RMKNXTFCSA-N
MW278.33 g/mol
LogP1.43
Rot. Bonds2

About (5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one

(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 822704) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is (5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
PubChem CID822704
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cc(/C=C2\C(=O)N(C)C(=S)N2C)ccc1O
InChIInChI=1S/C13H14N2O3S/c1-14-9(12(17)15(2)13(14)19)6-8-4-5-10(16)11(7-8)18-3/h4-7,16H,1-3H3/b9-6+
InChIKeyNYOAHNFRWGGGLZ-RMKNXTFCSA-N
XLogP1.43
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.43
H-Bond Donors ≤ 51
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

methyl 2-[(4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 6092913
5-Vanillylidenehydantoin
CID 291123
(5Z)-5-(2-hydroxy-3-methoxybenzylidene)imidazolidine-2,4-dione
CID 6922771
(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 10059907
(5Z)-5-((3,4-Dimethoxyphenyl)methylene)-2,4-imidazolidinedione
CID 2189796
polyandrocarpamine A
CID 135519301
5-[(3-Hydroxy-4-methoxy-phenyl)methylidene]imidazolidine-2,4-dione
CID 317415
(5Z)-5-(4-hydroxy-3-methoxybenzylidene)-2-thioxoimidazolidin-4-one
CID 2246840
5-(3-Allyl-4-hydroxy-5-methoxybenzylidene)-2-thioxo-4-imidazolidinone
CID 834827
(5E)-3-butyl-5-(3-ethoxy-4-hydroxybenzylidene)-2-thioxoimidazolidin-4-one
CID 1798532
5-{4-[(3-Fluorobenzyl)oxy]-3-methoxybenzylidene}-1,3-dimethyl-2-thioxo-4-imidazolidinone
CID 2180355
5-(4-Hydroxy-3-methoxybenzylidene)-3-methyl-2-thioxo-4-imidazolidinone
CID 5415554

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one (CID 822704) is (5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one is COc1cc(/C=C2\C(=O)N(C)C(=S)N2C)ccc1O.
What is the InChIKey of (5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is NYOAHNFRWGGGLZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-14-9(12(17)15(2)13(14)19)6-8-4-5-10(16)11(7-8)18-3/h4-7,16H,1-3H3/b9-6+.
What are the key properties of (5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 278.33 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 822704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).