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

C22H22Cl2N2O4S — CID 19547212

IUPAC(5E)-5-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
SMILESCOCCCN1C(=O)/C(=C\c2ccc(OC)c(COc3ccc(Cl)cc3Cl)c2)NC1=S
InChIInChI=1S/C22H22Cl2N2O4S/c1-28-9-3-8-26-21(27)18(25-22(26)31)11-14-4-6-19(29-2)15(10-14)13-30-20-7-5-16(23)12-17(20)24/h4-7,10-12H,3,8-9,13H2,1-2H3,(H,25,31)/b18-11+
InChIKeyFBKCWSIBQUVXAC-WOJGMQOQSA-N
MW481.40 g/mol
LogP4.68
Rot. Bonds9

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

(5E)-5-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19547212) has the molecular formula C22H22Cl2N2O4S and a molecular weight of 481.40 g/mol. Its IUPAC name is (5E)-5-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID19547212
Molecular FormulaC22H22Cl2N2O4S
Molecular Weight481.40 g/mol
Exact Mass480.07
IUPAC Name(5E)-5-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
SMILESCOCCCN1C(=O)/C(=C\c2ccc(OC)c(COc3ccc(Cl)cc3Cl)c2)NC1=S
InChIInChI=1S/C22H22Cl2N2O4S/c1-28-9-3-8-26-21(27)18(25-22(26)31)11-14-4-6-19(29-2)15(10-14)13-30-20-7-5-16(23)12-17(20)24/h4-7,10-12H,3,8-9,13H2,1-2H3,(H,25,31)/b18-11+
InChIKeyFBKCWSIBQUVXAC-WOJGMQOQSA-N
XLogP4.68
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.40
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547428
(5E)-5-[[4-methoxy-3-(naphthalen-2-yloxymethyl)phenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547232
(5E)-3-cyclopropyl-5-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19548561
(5E)-5-[[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547300
(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-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19288258
(5E)-3-(3-methoxypropyl)-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547347
(5E)-5-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547282
(5E)-5-[[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 19545415
(5E)-5-[[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 19548182
(5E)-5-[[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 19546052

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one (CID 19547212) is (5E)-5-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one is COCCCN1C(=O)/C(=C\c2ccc(OC)c(COc3ccc(Cl)cc3Cl)c2)NC1=S.
What is the InChIKey of (5E)-5-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is FBKCWSIBQUVXAC-WOJGMQOQSA-N. The full InChI is InChI=1S/C22H22Cl2N2O4S/c1-28-9-3-8-26-21(27)18(25-22(26)31)11-14-4-6-19(29-2)15(10-14)13-30-20-7-5-16(23)12-17(20)24/h4-7,10-12H,3,8-9,13H2,1-2H3,(H,25,31)/b18-11+.
What are the key properties of (5E)-5-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 481.40 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19547212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).