(5E)-3-(3-ethylphenyl)-2-sulfanylidene-5-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]imidazolidin-4-one

C22H19N3O2S2 — CID 46534735

IUPAC(5E)-3-(3-ethylphenyl)-2-sulfanylidene-5-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]imidazolidin-4-one
SMILESCCc1cccc(N2C(=O)/C(=C\c3ccc(OCc4cscn4)cc3)NC2=S)c1
InChIInChI=1S/C22H19N3O2S2/c1-2-15-4-3-5-18(10-15)25-21(26)20(24-22(25)28)11-16-6-8-19(9-7-16)27-12-17-13-29-14-23-17/h3-11,13-14H,2,12H2,1H3,(H,24,28)/b20-11+
InChIKeyWUINSXYUCNJMGT-RGVLZGJSSA-N
MW421.55 g/mol
LogP4.55
Rot. Bonds6

About (5E)-3-(3-ethylphenyl)-2-sulfanylidene-5-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]imidazolidin-4-one

(5E)-3-(3-ethylphenyl)-2-sulfanylidene-5-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]imidazolidin-4-one (PubChem CID 46534735) has the molecular formula C22H19N3O2S2 and a molecular weight of 421.55 g/mol. Its IUPAC name is (5E)-3-(3-ethylphenyl)-2-sulfanylidene-5-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]imidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(3-ethylphenyl)-2-sulfanylidene-5-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]imidazolidin-4-one
PubChem CID46534735
Molecular FormulaC22H19N3O2S2
Molecular Weight421.55 g/mol
Exact Mass421.09
IUPAC Name(5E)-3-(3-ethylphenyl)-2-sulfanylidene-5-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]imidazolidin-4-one
SMILESCCc1cccc(N2C(=O)/C(=C\c3ccc(OCc4cscn4)cc3)NC2=S)c1
InChIInChI=1S/C22H19N3O2S2/c1-2-15-4-3-5-18(10-15)25-21(26)20(24-22(25)28)11-16-6-8-19(9-7-16)27-12-17-13-29-14-23-17/h3-11,13-14H,2,12H2,1H3,(H,24,28)/b20-11+
InChIKeyWUINSXYUCNJMGT-RGVLZGJSSA-N
XLogP4.55
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 54.55
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)-5-[(4-bromophenyl)methylidene]-3-(3-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 26492858
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(3-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 26492856
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-(3-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 60531301
(5E)-5-[(3,4-difluorophenyl)methylidene]-3-(3-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 26492959
(5E)-3-(3-ethylphenyl)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 26492942
(5E)-5-[[4-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546467
(5E)-3-(3-ethylphenyl)-5-[(4-methyl-3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 26492936
5-[(2,3-difluorophenyl)methylidene]-3-(3-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 72688892
(5Z)-3-ethyl-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 17265718
(5E)-5-[[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 19545713
(5E)-3-(2-fluorophenyl)-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 98652781
(5Z)-3-methyl-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 839830

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(3-ethylphenyl)-2-sulfanylidene-5-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]imidazolidin-4-one?
The IUPAC name of (5E)-3-(3-ethylphenyl)-2-sulfanylidene-5-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]imidazolidin-4-one (CID 46534735) is (5E)-3-(3-ethylphenyl)-2-sulfanylidene-5-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]imidazolidin-4-one.
What is the SMILES notation for (5E)-3-(3-ethylphenyl)-2-sulfanylidene-5-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]imidazolidin-4-one?
The canonical SMILES for (5E)-3-(3-ethylphenyl)-2-sulfanylidene-5-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]imidazolidin-4-one is CCc1cccc(N2C(=O)/C(=C\c3ccc(OCc4cscn4)cc3)NC2=S)c1.
What is the InChIKey of (5E)-3-(3-ethylphenyl)-2-sulfanylidene-5-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]imidazolidin-4-one?
The InChIKey is WUINSXYUCNJMGT-RGVLZGJSSA-N. The full InChI is InChI=1S/C22H19N3O2S2/c1-2-15-4-3-5-18(10-15)25-21(26)20(24-22(25)28)11-16-6-8-19(9-7-16)27-12-17-13-29-14-23-17/h3-11,13-14H,2,12H2,1H3,(H,24,28)/b20-11+.
What are the key properties of (5E)-3-(3-ethylphenyl)-2-sulfanylidene-5-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]imidazolidin-4-one?
(5E)-3-(3-ethylphenyl)-2-sulfanylidene-5-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]imidazolidin-4-one has a molecular weight of 421.55 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(3-ethylphenyl)-2-sulfanylidene-5-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]imidazolidin-4-one is sourced from PubChem (CID 46534735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).