(5E)-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(2-oxooxolan-3-yl)sulfanylimidazol-4-one

C22H20N2O5S — CID 15945141

IUPAC(5E)-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(2-oxooxolan-3-yl)sulfanylimidazol-4-one
SMILESCOc1ccc(/C=C2/N=C(SC3CCOC3=O)N(c3cccc(OC)c3)C2=O)cc1
InChIInChI=1S/C22H20N2O5S/c1-27-16-8-6-14(7-9-16)12-18-20(25)24(15-4-3-5-17(13-15)28-2)22(23-18)30-19-10-11-29-21(19)26/h3-9,12-13,19H,10-11H2,1-2H3/b18-12+
InChIKeyYOIAKAGZABNQGK-LDADJPATSA-N
MW424.48 g/mol
LogP3.50
Rot. Bonds5

About (5E)-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(2-oxooxolan-3-yl)sulfanylimidazol-4-one

(5E)-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(2-oxooxolan-3-yl)sulfanylimidazol-4-one (PubChem CID 15945141) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is (5E)-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(2-oxooxolan-3-yl)sulfanylimidazol-4-one.

Molecular Properties

Compound Name(5E)-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(2-oxooxolan-3-yl)sulfanylimidazol-4-one
PubChem CID15945141
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Name(5E)-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(2-oxooxolan-3-yl)sulfanylimidazol-4-one
SMILESCOc1ccc(/C=C2/N=C(SC3CCOC3=O)N(c3cccc(OC)c3)C2=O)cc1
InChIInChI=1S/C22H20N2O5S/c1-27-16-8-6-14(7-9-16)12-18-20(25)24(15-4-3-5-17(13-15)28-2)22(23-18)30-19-10-11-29-21(19)26/h3-9,12-13,19H,10-11H2,1-2H3/b18-12+
InChIKeyYOIAKAGZABNQGK-LDADJPATSA-N
XLogP3.50
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(2-oxooxolan-3-yl)sulfanylimidazol-4-one?
The IUPAC name of (5E)-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(2-oxooxolan-3-yl)sulfanylimidazol-4-one (CID 15945141) is (5E)-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(2-oxooxolan-3-yl)sulfanylimidazol-4-one.
What is the SMILES notation for (5E)-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(2-oxooxolan-3-yl)sulfanylimidazol-4-one?
The canonical SMILES for (5E)-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(2-oxooxolan-3-yl)sulfanylimidazol-4-one is COc1ccc(/C=C2/N=C(SC3CCOC3=O)N(c3cccc(OC)c3)C2=O)cc1.
What is the InChIKey of (5E)-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(2-oxooxolan-3-yl)sulfanylimidazol-4-one?
The InChIKey is YOIAKAGZABNQGK-LDADJPATSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-27-16-8-6-14(7-9-16)12-18-20(25)24(15-4-3-5-17(13-15)28-2)22(23-18)30-19-10-11-29-21(19)26/h3-9,12-13,19H,10-11H2,1-2H3/b18-12+.
What are the key properties of (5E)-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(2-oxooxolan-3-yl)sulfanylimidazol-4-one?
(5E)-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(2-oxooxolan-3-yl)sulfanylimidazol-4-one has a molecular weight of 424.48 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(2-oxooxolan-3-yl)sulfanylimidazol-4-one is sourced from PubChem (CID 15945141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).