(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one

C21H21ClN2O3S — CID 126012897

IUPAC(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1cc(/C=C2\NC(=S)N(CC)C2=O)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2O3S/c1-3-24-20(25)17(23-21(24)28)11-15-7-10-18(19(12-15)26-4-2)27-13-14-5-8-16(22)9-6-14/h5-12H,3-4,13H2,1-2H3,(H,23,28)/b17-11-
InChIKeyITIKZFLSZSIGIJ-BOPFTXTBSA-N
MW416.93 g/mol
LogP4.40
Rot. Bonds7

About (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 126012897) has the molecular formula C21H21ClN2O3S and a molecular weight of 416.93 g/mol. Its IUPAC name is (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
PubChem CID126012897
Molecular FormulaC21H21ClN2O3S
Molecular Weight416.93 g/mol
Exact Mass416.10
IUPAC Name(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1cc(/C=C2\NC(=S)N(CC)C2=O)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2O3S/c1-3-24-20(25)17(23-21(24)28)11-15-7-10-18(19(12-15)26-4-2)27-13-14-5-8-16(22)9-6-14/h5-12H,3-4,13H2,1-2H3,(H,23,28)/b17-11-
InChIKeyITIKZFLSZSIGIJ-BOPFTXTBSA-N
XLogP4.40
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 54.40
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

5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 1331189
5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 968886
(5E)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 126257097
4-[[2-chloro-4-[(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 1330051
methyl 2-[2-ethoxy-4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate
CID 126011656
(5E)-3-benzyl-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 126212321
(5Z)-5-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 126089154
(5Z)-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 6303765
3-benzyl-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 3879997
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18773835
2-[(4E)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 126205201
2-[(4E)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
CID 126236347

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one (CID 126012897) is (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one is CCOc1cc(/C=C2\NC(=S)N(CC)C2=O)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is ITIKZFLSZSIGIJ-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H21ClN2O3S/c1-3-24-20(25)17(23-21(24)28)11-15-7-10-18(19(12-15)26-4-2)27-13-14-5-8-16(22)9-6-14/h5-12H,3-4,13H2,1-2H3,(H,23,28)/b17-11-.
What are the key properties of (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 416.93 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126012897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).