(5Z)-5-[[3-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

C21H22N2O3S — CID 2230589

IUPAC(5Z)-5-[[3-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCc1ccc(OCCCOc2cccc(/C=C3\NC(=S)NC3=O)c2)cc1
InChIInChI=1S/C21H22N2O3S/c1-2-15-7-9-17(10-8-15)25-11-4-12-26-18-6-3-5-16(13-18)14-19-20(24)23-21(27)22-19/h3,5-10,13-14H,2,4,11-12H2,1H3,(H2,22,23,24,27)/b19-14-
InChIKeyIQOLLUQGZVXTMF-RGEXLXHISA-N
MW382.49 g/mol
LogP3.44
Rot. Bonds8

About (5Z)-5-[[3-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[[3-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 2230589) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is (5Z)-5-[[3-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[3-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID2230589
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name(5Z)-5-[[3-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCc1ccc(OCCCOc2cccc(/C=C3\NC(=S)NC3=O)c2)cc1
InChIInChI=1S/C21H22N2O3S/c1-2-15-7-9-17(10-8-15)25-11-4-12-26-18-6-3-5-16(13-18)14-19-20(24)23-21(27)22-19/h3,5-10,13-14H,2,4,11-12H2,1H3,(H2,22,23,24,27)/b19-14-
InChIKeyIQOLLUQGZVXTMF-RGEXLXHISA-N
XLogP3.44
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-prop-2-enoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 11010720
5-[(4-ethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2788892
(5E)-5-[[3-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 878449
(5Z)-5-[[3-[(4-butoxyphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 21191281
5-[(3-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 3001895
(5E)-5-[(3-fluorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 867623
5-[(3-fluorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2859210
(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 5335957
5-[[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3566303
methyl 4-[[4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoate
CID 6250967
(5Z)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 46498485
5-[[2-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2907307

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[[3-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 2230589) is (5Z)-5-[[3-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[3-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[[3-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is CCc1ccc(OCCCOc2cccc(/C=C3\NC(=S)NC3=O)c2)cc1.
What is the InChIKey of (5Z)-5-[[3-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is IQOLLUQGZVXTMF-RGEXLXHISA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-2-15-7-9-17(10-8-15)25-11-4-12-26-18-6-3-5-16(13-18)14-19-20(24)23-21(27)22-19/h3,5-10,13-14H,2,4,11-12H2,1H3,(H2,22,23,24,27)/b19-14-.
What are the key properties of (5Z)-5-[[3-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[[3-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 382.49 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 2230589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).