(5E)-5-[[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one

C20H18Cl2N2O3S — CID 19545415

IUPAC(5E)-5-[[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2ccc(OC)c(COc3c(Cl)cccc3Cl)c2)NC1=S
InChIInChI=1S/C20H18Cl2N2O3S/c1-3-24-19(25)16(23-20(24)28)10-12-7-8-17(26-2)13(9-12)11-27-18-14(21)5-4-6-15(18)22/h4-10H,3,11H2,1-2H3,(H,23,28)/b16-10+
InChIKeyFIDBFUXUKINVMG-MHWRWJLKSA-N
MW437.35 g/mol
LogP4.66
Rot. Bonds6

About (5E)-5-[[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 19545415) has the molecular formula C20H18Cl2N2O3S and a molecular weight of 437.35 g/mol. Its IUPAC name is (5E)-5-[[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
PubChem CID19545415
Molecular FormulaC20H18Cl2N2O3S
Molecular Weight437.35 g/mol
Exact Mass436.04
IUPAC Name(5E)-5-[[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2ccc(OC)c(COc3c(Cl)cccc3Cl)c2)NC1=S
InChIInChI=1S/C20H18Cl2N2O3S/c1-3-24-19(25)16(23-20(24)28)10-12-7-8-17(26-2)13(9-12)11-27-18-14(21)5-4-6-15(18)22/h4-10H,3,11H2,1-2H3,(H,23,28)/b16-10+
InChIKeyFIDBFUXUKINVMG-MHWRWJLKSA-N
XLogP4.66
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.35
LogP ≤ 54.66
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)-3-cyclopropyl-5-[[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19548733
(5E)-5-[[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 19545315
(5E)-3-ethyl-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545317
5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 1331639
(5E)-5-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 19545261
(5E)-5-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 19545893
(5E)-3-ethyl-5-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545353
(5E)-3-(2-methoxyphenyl)-5-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19546758
(5E)-5-[[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 19546052
(5Z)-3-ethyl-5-[(4-methoxy-3-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 5400785
(5E)-5-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547212
(5Z)-3-[(2-chlorophenyl)methyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 26502353

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one (CID 19545415) is (5E)-5-[[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one is CCN1C(=O)/C(=C\c2ccc(OC)c(COc3c(Cl)cccc3Cl)c2)NC1=S.
What is the InChIKey of (5E)-5-[[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is FIDBFUXUKINVMG-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H18Cl2N2O3S/c1-3-24-19(25)16(23-20(24)28)10-12-7-8-17(26-2)13(9-12)11-27-18-14(21)5-4-6-15(18)22/h4-10H,3,11H2,1-2H3,(H,23,28)/b16-10+.
What are the key properties of (5E)-5-[[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 437.35 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19545415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).