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

C17H14Cl2N2O3S — CID 19545371

IUPAC(5E)-5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2ccc(COc3ccc(Cl)cc3Cl)o2)NC1=S
InChIInChI=1S/C17H14Cl2N2O3S/c1-2-21-16(22)14(20-17(21)25)8-11-4-5-12(24-11)9-23-15-6-3-10(18)7-13(15)19/h3-8H,2,9H2,1H3,(H,20,25)/b14-8+
InChIKeyYSDDICDJZMEOKM-RIYZIHGNSA-N
MW397.28 g/mol
LogP4.24
Rot. Bonds5

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

(5E)-5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 19545371) has the molecular formula C17H14Cl2N2O3S and a molecular weight of 397.28 g/mol. Its IUPAC name is (5E)-5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
PubChem CID19545371
Molecular FormulaC17H14Cl2N2O3S
Molecular Weight397.28 g/mol
Exact Mass396.01
IUPAC Name(5E)-5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2ccc(COc3ccc(Cl)cc3Cl)o2)NC1=S
InChIInChI=1S/C17H14Cl2N2O3S/c1-2-21-16(22)14(20-17(21)25)8-11-4-5-12(24-11)9-23-15-6-3-10(18)7-13(15)19/h3-8H,2,9H2,1H3,(H,20,25)/b14-8+
InChIKeyYSDDICDJZMEOKM-RIYZIHGNSA-N
XLogP4.24
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.28
LogP ≤ 54.24
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-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one
CID 19289817
(5E)-5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546661
(5E)-5-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 19545368
(5E)-3-cyclohexyl-5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547787
(5E)-5-[[5-[(2,5-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547340
(5Z)-5-[(2,4-dichlorophenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 5408416
(5E)-5-[[5-[(3-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547110
(5E)-5-[[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547140
(5E)-5-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546869
(5E)-5-[[5-[(4-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one
CID 19584523
5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 1331189
(5Z)-3-ethyl-5-[(5-iodofuran-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 5400779

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one (CID 19545371) is (5E)-5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one is CCN1C(=O)/C(=C\c2ccc(COc3ccc(Cl)cc3Cl)o2)NC1=S.
What is the InChIKey of (5E)-5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is YSDDICDJZMEOKM-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H14Cl2N2O3S/c1-2-21-16(22)14(20-17(21)25)8-11-4-5-12(24-11)9-23-15-6-3-10(18)7-13(15)19/h3-8H,2,9H2,1H3,(H,20,25)/b14-8+.
What are the key properties of (5E)-5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 397.28 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19545371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).