(5E)-3-(3-methylphenyl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

C23H25N3O3S — CID 19546503

IUPAC(5E)-3-(3-methylphenyl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1cccc(N2C(=O)/C(=C\c3ccc(OCCN4CCOCC4)cc3)NC2=S)c1
InChIInChI=1S/C23H25N3O3S/c1-17-3-2-4-19(15-17)26-22(27)21(24-23(26)30)16-18-5-7-20(8-6-18)29-14-11-25-9-12-28-13-10-25/h2-8,15-16H,9-14H2,1H3,(H,24,30)/b21-16+
InChIKeyAWEIUGAUBXHUOO-LTGZKZEYSA-N
MW423.54 g/mol
LogP2.97
Rot. Bonds6

About (5E)-3-(3-methylphenyl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-3-(3-methylphenyl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 19546503) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is (5E)-3-(3-methylphenyl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(3-methylphenyl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID19546503
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name(5E)-3-(3-methylphenyl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1cccc(N2C(=O)/C(=C\c3ccc(OCCN4CCOCC4)cc3)NC2=S)c1
InChIInChI=1S/C23H25N3O3S/c1-17-3-2-4-19(15-17)26-22(27)21(24-23(26)30)16-18-5-7-20(8-6-18)29-14-11-25-9-12-28-13-10-25/h2-8,15-16H,9-14H2,1H3,(H,24,30)/b21-16+
InChIKeyAWEIUGAUBXHUOO-LTGZKZEYSA-N
XLogP2.97
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5E)-3-(1,3-dimethylpyrazol-4-yl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19548987
(5E)-3-(furan-2-ylmethyl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19548311
(5E)-3-(3,5-dimethylphenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 9342492
(5E)-5-[[4-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546467
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-(3-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 60531301
(5Z)-5-[(3-chlorophenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 6434612
(5E)-5-[[5-[(4-bromophenoxy)methyl]furan-2-yl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546374
(5E)-5-[[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546504
(5E)-3-(3-methylphenyl)-5-[[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19546417
(5Z)-3-methyl-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 839830
ethane;4-[2-(3-methylphenoxy)ethyl]morpholine
CID 143019407
(2E,5E)-2,5-bis[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]cyclopentan-1-one
CID 71518525

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(3-methylphenyl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-3-(3-methylphenyl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 19546503) is (5E)-3-(3-methylphenyl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-3-(3-methylphenyl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-3-(3-methylphenyl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is Cc1cccc(N2C(=O)/C(=C\c3ccc(OCCN4CCOCC4)cc3)NC2=S)c1.
What is the InChIKey of (5E)-3-(3-methylphenyl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is AWEIUGAUBXHUOO-LTGZKZEYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-17-3-2-4-19(15-17)26-22(27)21(24-23(26)30)16-18-5-7-20(8-6-18)29-14-11-25-9-12-28-13-10-25/h2-8,15-16H,9-14H2,1H3,(H,24,30)/b21-16+.
What are the key properties of (5E)-3-(3-methylphenyl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-3-(3-methylphenyl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 423.54 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(3-methylphenyl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19546503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).