(5Z)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one

C20H18Br2N2O2S — CID 126014997

IUPAC(5Z)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc(C)cc3)c(Br)c2)NC1=S
InChIInChI=1S/C20H18Br2N2O2S/c1-3-24-19(25)17(23-20(24)27)10-14-8-15(21)18(16(22)9-14)26-11-13-6-4-12(2)5-7-13/h4-10H,3,11H2,1-2H3,(H,23,27)/b17-10-
InChIKeyXZUCBLIQMIYNQL-YVLHZVERSA-N
MW510.25 g/mol
LogP5.18
Rot. Bonds5

About (5Z)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 126014997) has the molecular formula C20H18Br2N2O2S and a molecular weight of 510.25 g/mol. Its IUPAC name is (5Z)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
PubChem CID126014997
Molecular FormulaC20H18Br2N2O2S
Molecular Weight510.25 g/mol
Exact Mass507.95
IUPAC Name(5Z)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc(C)cc3)c(Br)c2)NC1=S
InChIInChI=1S/C20H18Br2N2O2S/c1-3-24-19(25)17(23-20(24)27)10-14-8-15(21)18(16(22)9-14)26-11-13-6-4-12(2)5-7-13/h4-10H,3,11H2,1-2H3,(H,23,27)/b17-10-
InChIKeyXZUCBLIQMIYNQL-YVLHZVERSA-N
XLogP5.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.25
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_I(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 90643012
(5E)-5-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 126172272
(5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126245188
(5Z)-5-[[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 126013910
5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 1330841
(5E)-5-[[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 126240175
(5Z)-3-ethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 17278268
5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 1331189
(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 126178544
(5E)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126145696
(5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 126014838
(5Z)-5-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 126085979

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one (CID 126014997) is (5Z)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one is CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc(C)cc3)c(Br)c2)NC1=S.
What is the InChIKey of (5Z)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is XZUCBLIQMIYNQL-YVLHZVERSA-N. The full InChI is InChI=1S/C20H18Br2N2O2S/c1-3-24-19(25)17(23-20(24)27)10-14-8-15(21)18(16(22)9-14)26-11-13-6-4-12(2)5-7-13/h4-10H,3,11H2,1-2H3,(H,23,27)/b17-10-.
What are the key properties of (5Z)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 510.25 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126014997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).