(5Z)-3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-prop-2-enylsulfanylimidazol-4-one

C21H20N2O3S — CID 46246663

IUPAC(5Z)-3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-prop-2-enylsulfanylimidazol-4-one
SMILESC=CCSC1=N/C(=C\c2ccc(OC)cc2)C(=O)N1c1ccccc1OC
InChIInChI=1S/C21H20N2O3S/c1-4-13-27-21-22-17(14-15-9-11-16(25-2)12-10-15)20(24)23(21)18-7-5-6-8-19(18)26-3/h4-12,14H,1,13H2,2-3H3/b17-14-
InChIKeyAGXDRYWBXILDBO-VKAVYKQESA-N
MW380.47 g/mol
LogP4.37
Rot. Bonds6

About (5Z)-3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-prop-2-enylsulfanylimidazol-4-one

(5Z)-3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-prop-2-enylsulfanylimidazol-4-one (PubChem CID 46246663) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is (5Z)-3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-prop-2-enylsulfanylimidazol-4-one.

Molecular Properties

Compound Name(5Z)-3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-prop-2-enylsulfanylimidazol-4-one
PubChem CID46246663
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name(5Z)-3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-prop-2-enylsulfanylimidazol-4-one
SMILESC=CCSC1=N/C(=C\c2ccc(OC)cc2)C(=O)N1c1ccccc1OC
InChIInChI=1S/C21H20N2O3S/c1-4-13-27-21-22-17(14-15-9-11-16(25-2)12-10-15)20(24)23(21)18-7-5-6-8-19(18)26-3/h4-12,14H,1,13H2,2-3H3/b17-14-
InChIKeyAGXDRYWBXILDBO-VKAVYKQESA-N
XLogP4.37
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-prop-2-enylsulfanylimidazol-4-one?
The IUPAC name of (5Z)-3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-prop-2-enylsulfanylimidazol-4-one (CID 46246663) is (5Z)-3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-prop-2-enylsulfanylimidazol-4-one.
What is the SMILES notation for (5Z)-3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-prop-2-enylsulfanylimidazol-4-one?
The canonical SMILES for (5Z)-3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-prop-2-enylsulfanylimidazol-4-one is C=CCSC1=N/C(=C\c2ccc(OC)cc2)C(=O)N1c1ccccc1OC.
What is the InChIKey of (5Z)-3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-prop-2-enylsulfanylimidazol-4-one?
The InChIKey is AGXDRYWBXILDBO-VKAVYKQESA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-4-13-27-21-22-17(14-15-9-11-16(25-2)12-10-15)20(24)23(21)18-7-5-6-8-19(18)26-3/h4-12,14H,1,13H2,2-3H3/b17-14-.
What are the key properties of (5Z)-3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-prop-2-enylsulfanylimidazol-4-one?
(5Z)-3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-prop-2-enylsulfanylimidazol-4-one has a molecular weight of 380.47 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-prop-2-enylsulfanylimidazol-4-one is sourced from PubChem (CID 46246663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).