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

C20H16Br2Cl2N2O2S — CID 126085979

IUPAC(5Z)-5-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
SMILESCCCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc(Cl)cc3Cl)c(Br)c2)NC1=S
InChIInChI=1S/C20H16Br2Cl2N2O2S/c1-2-5-26-19(27)17(25-20(26)29)8-11-6-14(21)18(15(22)7-11)28-10-12-3-4-13(23)9-16(12)24/h3-4,6-9H,2,5,10H2,1H3,(H,25,29)/b17-8-
InChIKeyLHKORJQCGIWMKI-IUXPMGMMSA-N
MW579.14 g/mol
LogP6.57
Rot. Bonds6

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

(5Z)-5-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 126085979) has the molecular formula C20H16Br2Cl2N2O2S and a molecular weight of 579.14 g/mol. Its IUPAC name is (5Z)-5-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
PubChem CID126085979
Molecular FormulaC20H16Br2Cl2N2O2S
Molecular Weight579.14 g/mol
Exact Mass575.87
IUPAC Name(5Z)-5-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
SMILESCCCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc(Cl)cc3Cl)c(Br)c2)NC1=S
InChIInChI=1S/C20H16Br2Cl2N2O2S/c1-2-5-26-19(27)17(25-20(26)29)8-11-6-14(21)18(15(22)7-11)28-10-12-3-4-13(23)9-16(12)24/h3-4,6-9H,2,5,10H2,1H3,(H,25,29)/b17-8-
InChIKeyLHKORJQCGIWMKI-IUXPMGMMSA-N
XLogP6.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.14
LogP ≤ 56.57
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

(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 126083196
(5E)-5-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126133083
(5E)-3-(4-chlorophenyl)-5-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 126237589
(5E)-5-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126234615
(5Z)-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 126014632
5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 5214877
(5Z)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 126014997
5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 1331639
(5E)-5-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 90643012
(5E)-5-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124601346
(5E)-5-[(3-bromo-5-chloro-4-phenylmethoxyphenyl)methylidene]-3-propylimidazolidine-2,4-dione
CID 126241505
5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 3356335

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one (CID 126085979) is (5Z)-5-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one is CCCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc(Cl)cc3Cl)c(Br)c2)NC1=S.
What is the InChIKey of (5Z)-5-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is LHKORJQCGIWMKI-IUXPMGMMSA-N. The full InChI is InChI=1S/C20H16Br2Cl2N2O2S/c1-2-5-26-19(27)17(25-20(26)29)8-11-6-14(21)18(15(22)7-11)28-10-12-3-4-13(23)9-16(12)24/h3-4,6-9H,2,5,10H2,1H3,(H,25,29)/b17-8-.
What are the key properties of (5Z)-5-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 579.14 g/mol, XLogP of 6.57, 6 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-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126085979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).