(5Z)-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one

C20H17BrCl2N2O3S — CID 126014632

IUPAC(5Z)-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2cc(OC)c(OCc3ccc(Cl)cc3Cl)cc2Br)NC1=S
InChIInChI=1S/C20H17BrCl2N2O3S/c1-3-25-19(26)16(24-20(25)29)6-12-7-17(27-2)18(9-14(12)21)28-10-11-4-5-13(22)8-15(11)23/h4-9H,3,10H2,1-2H3,(H,24,29)/b16-6-
InChIKeyVADSDGXDICQWPN-SOFYXZRVSA-N
MW516.24 g/mol
LogP5.42
Rot. Bonds6

About (5Z)-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 126014632) has the molecular formula C20H17BrCl2N2O3S and a molecular weight of 516.24 g/mol. Its IUPAC name is (5Z)-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
PubChem CID126014632
Molecular FormulaC20H17BrCl2N2O3S
Molecular Weight516.24 g/mol
Exact Mass513.95
IUPAC Name(5Z)-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2cc(OC)c(OCc3ccc(Cl)cc3Cl)cc2Br)NC1=S
InChIInChI=1S/C20H17BrCl2N2O3S/c1-3-25-19(26)16(24-20(25)29)6-12-7-17(27-2)18(9-14(12)21)28-10-11-4-5-13(22)8-15(11)23/h4-9H,3,10H2,1-2H3,(H,24,29)/b16-6-
InChIKeyVADSDGXDICQWPN-SOFYXZRVSA-N
XLogP5.42
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.24
LogP ≤ 55.42
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

(5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 126179400
(5E)-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione
CID 126249801
(5Z)-5-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 126085979
(5Z)-5-[(2,4-dichlorophenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 5408416
(5E)-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-phenylimidazolidine-2,4-dione
CID 126020754
(5E)-5-[[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 19545315
2-[(4E)-4-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126111344
(5E)-5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 19545371
(5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126252573
(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione
CID 126176026
(5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 5428348
(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 6165176

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one (CID 126014632) is (5Z)-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one is CCN1C(=O)/C(=C/c2cc(OC)c(OCc3ccc(Cl)cc3Cl)cc2Br)NC1=S.
What is the InChIKey of (5Z)-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is VADSDGXDICQWPN-SOFYXZRVSA-N. The full InChI is InChI=1S/C20H17BrCl2N2O3S/c1-3-25-19(26)16(24-20(25)29)6-12-7-17(27-2)18(9-14(12)21)28-10-11-4-5-13(22)8-15(11)23/h4-9H,3,10H2,1-2H3,(H,24,29)/b16-6-.
What are the key properties of (5Z)-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 516.24 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126014632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).