(5Z)-5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one

C21H21ClN2O3S — CID 24510486

IUPAC(5Z)-5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1cc(/C=C2\NC(=S)N(c3ccccc3CC)C2=O)cc(Cl)c1OC
InChIInChI=1S/C21H21ClN2O3S/c1-4-14-8-6-7-9-17(14)24-20(25)16(23-21(24)28)11-13-10-15(22)19(26-3)18(12-13)27-5-2/h6-12H,4-5H2,1-3H3,(H,23,28)/b16-11-
InChIKeyMCTZZYOLAIKXCL-WJDWOHSUSA-N
MW416.93 g/mol
LogP4.57
Rot. Bonds6

About (5Z)-5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 24510486) has the molecular formula C21H21ClN2O3S and a molecular weight of 416.93 g/mol. Its IUPAC name is (5Z)-5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID24510486
Molecular FormulaC21H21ClN2O3S
Molecular Weight416.93 g/mol
Exact Mass416.10
IUPAC Name(5Z)-5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1cc(/C=C2\NC(=S)N(c3ccccc3CC)C2=O)cc(Cl)c1OC
InChIInChI=1S/C21H21ClN2O3S/c1-4-14-8-6-7-9-17(14)24-20(25)16(23-21(24)28)11-13-10-15(22)19(26-3)18(12-13)27-5-2/h6-12H,4-5H2,1-3H3,(H,23,28)/b16-11-
InChIKeyMCTZZYOLAIKXCL-WJDWOHSUSA-N
XLogP4.57
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510460
(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 26502437
(5E)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19549177
(5E)-5-[(3-chlorophenyl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546727
(5Z)-5-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 2202175
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 5241811
(5Z)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-(4-chloro-2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 29108792
5-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 1003291
2-[4-[(E)-[1-(2-ethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetamide
CID 19549006
(5E)-3-(2-methoxyphenyl)-5-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19546758
(5E)-5-[[3-(ethoxymethyl)-4-methoxyphenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546651
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-1-(2-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 41375904

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one (CID 24510486) is (5Z)-5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one is CCOc1cc(/C=C2\NC(=S)N(c3ccccc3CC)C2=O)cc(Cl)c1OC.
What is the InChIKey of (5Z)-5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is MCTZZYOLAIKXCL-WJDWOHSUSA-N. The full InChI is InChI=1S/C21H21ClN2O3S/c1-4-14-8-6-7-9-17(14)24-20(25)16(23-21(24)28)11-13-10-15(22)19(26-3)18(12-13)27-5-2/h6-12H,4-5H2,1-3H3,(H,23,28)/b16-11-.
What are the key properties of (5Z)-5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 416.93 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 24510486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).