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

C22H21Cl2IN2O3S — CID 126083196

IUPAC(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
SMILESCCCN1C(=O)/C(=C/c2cc(I)c(OCc3ccc(Cl)cc3Cl)c(OCC)c2)NC1=S
InChIInChI=1S/C22H21Cl2IN2O3S/c1-3-7-27-21(28)18(26-22(27)31)9-13-8-17(25)20(19(10-13)29-4-2)30-12-14-5-6-15(23)11-16(14)24/h5-6,8-11H,3-4,7,12H2,1-2H3,(H,26,31)/b18-9-
InChIKeyCLXMCFIJUOOSSA-NVMNQCDNSA-N
MW591.30 g/mol
LogP6.04
Rot. Bonds8

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

(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 126083196) has the molecular formula C22H21Cl2IN2O3S and a molecular weight of 591.30 g/mol. Its IUPAC name is (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
PubChem CID126083196
Molecular FormulaC22H21Cl2IN2O3S
Molecular Weight591.30 g/mol
Exact Mass589.97
IUPAC Name(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
SMILESCCCN1C(=O)/C(=C/c2cc(I)c(OCc3ccc(Cl)cc3Cl)c(OCC)c2)NC1=S
InChIInChI=1S/C22H21Cl2IN2O3S/c1-3-7-27-21(28)18(26-22(27)31)9-13-8-17(25)20(19(10-13)29-4-2)30-12-14-5-6-15(23)11-16(14)24/h5-6,8-11H,3-4,7,12H2,1-2H3,(H,26,31)/b18-9-
InChIKeyCLXMCFIJUOOSSA-NVMNQCDNSA-N
XLogP6.04
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.30
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 126085979
(5Z)-3-cyclohexyl-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]imidazolidine-2,4-dione
CID 126097230
2-[(4E)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
CID 126255249
methyl 5-[[(4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126407031
(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126057292
(5E)-3-(4-chlorophenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]imidazolidine-2,4-dione
CID 126178741
(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126243184
(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126044102
5-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 1003291
2-[[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile
CID 126251766
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126238779
(5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 126013980

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one (CID 126083196) is (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one is CCCN1C(=O)/C(=C/c2cc(I)c(OCc3ccc(Cl)cc3Cl)c(OCC)c2)NC1=S.
What is the InChIKey of (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is CLXMCFIJUOOSSA-NVMNQCDNSA-N. The full InChI is InChI=1S/C22H21Cl2IN2O3S/c1-3-7-27-21(28)18(26-22(27)31)9-13-8-17(25)20(19(10-13)29-4-2)30-12-14-5-6-15(23)11-16(14)24/h5-6,8-11H,3-4,7,12H2,1-2H3,(H,26,31)/b18-9-.
What are the key properties of (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 591.30 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126083196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).