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

C14H16N2O3S — CID 897607

IUPAC(5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1cccc(/C=C2\C(=O)N(C)C(=S)N2C)c1O
InChIInChI=1S/C14H16N2O3S/c1-4-19-11-7-5-6-9(12(11)17)8-10-13(18)16(3)14(20)15(10)2/h5-8,17H,4H2,1-3H3/b10-8+
InChIKeyXQFHENXXXYCFJT-CSKARUKUSA-N
MW292.36 g/mol
LogP1.82
Rot. Bonds3

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

(5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 897607) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is (5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
PubChem CID897607
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name(5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1cccc(/C=C2\C(=O)N(C)C(=S)N2C)c1O
InChIInChI=1S/C14H16N2O3S/c1-4-19-11-7-5-6-9(12(11)17)8-10-13(18)16(3)14(20)15(10)2/h5-8,17H,4H2,1-3H3/b10-8+
InChIKeyXQFHENXXXYCFJT-CSKARUKUSA-N
XLogP1.82
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.82
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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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one (CID 897607) is (5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one is CCOc1cccc(/C=C2\C(=O)N(C)C(=S)N2C)c1O.
What is the InChIKey of (5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is XQFHENXXXYCFJT-CSKARUKUSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-4-19-11-7-5-6-9(12(11)17)8-10-13(18)16(3)14(20)15(10)2/h5-8,17H,4H2,1-3H3/b10-8+.
What are the key properties of (5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 292.36 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 897607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).