(5E)-3-cyclopropyl-5-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

C21H18Cl2N2O3S — CID 19548561

IUPAC(5E)-3-cyclopropyl-5-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(/C=C2/NC(=S)N(C3CC3)C2=O)cc1COc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H18Cl2N2O3S/c1-27-18-6-2-12(9-17-20(26)25(15-4-5-15)21(29)24-17)8-13(18)11-28-19-7-3-14(22)10-16(19)23/h2-3,6-10,15H,4-5,11H2,1H3,(H,24,29)/b17-9+
InChIKeyWCKPENIDCLPCHG-RQZCQDPDSA-N
MW449.36 g/mol
LogP4.80
Rot. Bonds6

About (5E)-3-cyclopropyl-5-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-3-cyclopropyl-5-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 19548561) has the molecular formula C21H18Cl2N2O3S and a molecular weight of 449.36 g/mol. Its IUPAC name is (5E)-3-cyclopropyl-5-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-cyclopropyl-5-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID19548561
Molecular FormulaC21H18Cl2N2O3S
Molecular Weight449.36 g/mol
Exact Mass448.04
IUPAC Name(5E)-3-cyclopropyl-5-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(/C=C2/NC(=S)N(C3CC3)C2=O)cc1COc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H18Cl2N2O3S/c1-27-18-6-2-12(9-17-20(26)25(15-4-5-15)21(29)24-17)8-13(18)11-28-19-7-3-14(22)10-16(19)23/h2-3,6-10,15H,4-5,11H2,1H3,(H,24,29)/b17-9+
InChIKeyWCKPENIDCLPCHG-RQZCQDPDSA-N
XLogP4.80
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.36
LogP ≤ 54.80
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-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-cyclopropyl-2-sulfanylideneimidazolidin-4-one
CID 19548719
(5E)-3-cyclopropyl-5-[[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19548733
(5E)-5-[[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
CID 19547735
(5E)-5-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547212
(5E)-3-cyclohexyl-5-[[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547667
(5E)-5-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one
CID 19288302
(5E)-5-[[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 19545315
(5E)-3-cyclohexyl-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6014540
(5E)-5-[[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 19546052
(5E)-3-cyclohexyl-5-[[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547717
(5E)-5-[[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 19546263
(5E)-3-cyclopropyl-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19548691

Frequently Asked Questions

What is the IUPAC name of (5E)-3-cyclopropyl-5-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-3-cyclopropyl-5-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 19548561) is (5E)-3-cyclopropyl-5-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-3-cyclopropyl-5-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-3-cyclopropyl-5-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is COc1ccc(/C=C2/NC(=S)N(C3CC3)C2=O)cc1COc1ccc(Cl)cc1Cl.
What is the InChIKey of (5E)-3-cyclopropyl-5-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is WCKPENIDCLPCHG-RQZCQDPDSA-N. The full InChI is InChI=1S/C21H18Cl2N2O3S/c1-27-18-6-2-12(9-17-20(26)25(15-4-5-15)21(29)24-17)8-13(18)11-28-19-7-3-14(22)10-16(19)23/h2-3,6-10,15H,4-5,11H2,1H3,(H,24,29)/b17-9+.
What are the key properties of (5E)-3-cyclopropyl-5-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-3-cyclopropyl-5-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 449.36 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-cyclopropyl-5-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19548561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).