5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one

C22H21BrN2O4S — CID 3862982

IUPAC5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESC=CCOc1c(Br)cc(C=C2NC(=S)N(c3ccc(OCC)cc3)C2=O)cc1OC
InChIInChI=1S/C22H21BrN2O4S/c1-4-10-29-20-17(23)11-14(13-19(20)27-3)12-18-21(26)25(22(30)24-18)15-6-8-16(9-7-15)28-5-2/h4,6-9,11-13H,1,5,10H2,2-3H3,(H,24,30)
InChIKeyQPUSODUFUXJGOC-UHFFFAOYSA-N
MW489.39 g/mol
LogP4.68
Rot. Bonds8

About 5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one

5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 3862982) has the molecular formula C22H21BrN2O4S and a molecular weight of 489.39 g/mol. Its IUPAC name is 5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID3862982
Molecular FormulaC22H21BrN2O4S
Molecular Weight489.39 g/mol
Exact Mass488.04
IUPAC Name5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESC=CCOc1c(Br)cc(C=C2NC(=S)N(c3ccc(OCC)cc3)C2=O)cc1OC
InChIInChI=1S/C22H21BrN2O4S/c1-4-10-29-20-17(23)11-14(13-19(20)27-3)12-18-21(26)25(22(30)24-18)15-6-8-16(9-7-15)28-5-2/h4,6-9,11-13H,1,5,10H2,2-3H3,(H,24,30)
InChIKeyQPUSODUFUXJGOC-UHFFFAOYSA-N
XLogP4.68
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.39
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 126014838
5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 3356335
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 46246826
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 5294448
(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126037187
(5E)-3-(4-ethoxyphenyl)-5-[[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547533
(5E)-3-(4-ethoxyphenyl)-5-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547458
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-(3-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 60531301
5-[(3,4-dichlorophenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 5112343
(5E)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 2263778
5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 2880789
(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 1489885

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one (CID 3862982) is 5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one is C=CCOc1c(Br)cc(C=C2NC(=S)N(c3ccc(OCC)cc3)C2=O)cc1OC.
What is the InChIKey of 5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is QPUSODUFUXJGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O4S/c1-4-10-29-20-17(23)11-14(13-19(20)27-3)12-18-21(26)25(22(30)24-18)15-6-8-16(9-7-15)28-5-2/h4,6-9,11-13H,1,5,10H2,2-3H3,(H,24,30).
What are the key properties of 5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 489.39 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 3862982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).