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

C19H18Cl2N2O4S — CID 19547340

IUPAC(5E)-5-[[5-[(2,5-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
SMILESCOCCCN1C(=O)/C(=C\c2ccc(COc3cc(Cl)ccc3Cl)o2)NC1=S
InChIInChI=1S/C19H18Cl2N2O4S/c1-25-8-2-7-23-18(24)16(22-19(23)28)10-13-4-5-14(27-13)11-26-17-9-12(20)3-6-15(17)21/h3-6,9-10H,2,7-8,11H2,1H3,(H,22,28)/b16-10+
InChIKeyXHSDGSRQKMIQNJ-MHWRWJLKSA-N
MW441.34 g/mol
LogP4.26
Rot. Bonds8

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

(5E)-5-[[5-[(2,5-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19547340) has the molecular formula C19H18Cl2N2O4S and a molecular weight of 441.34 g/mol. Its IUPAC name is (5E)-5-[[5-[(2,5-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[5-[(2,5-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID19547340
Molecular FormulaC19H18Cl2N2O4S
Molecular Weight441.34 g/mol
Exact Mass440.04
IUPAC Name(5E)-5-[[5-[(2,5-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
SMILESCOCCCN1C(=O)/C(=C\c2ccc(COc3cc(Cl)ccc3Cl)o2)NC1=S
InChIInChI=1S/C19H18Cl2N2O4S/c1-25-8-2-7-23-18(24)16(22-19(23)28)10-13-4-5-14(27-13)11-26-17-9-12(20)3-6-15(17)21/h3-6,9-10H,2,7-8,11H2,1H3,(H,22,28)/b16-10+
InChIKeyXHSDGSRQKMIQNJ-MHWRWJLKSA-N
XLogP4.26
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.34
LogP ≤ 54.26
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-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547271
(5E)-5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 19545371
(5E)-5-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547212
(5E)-3-butyl-5-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545595
(5E)-5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one
CID 19289817
(5E)-3-butyl-5-[[5-[(4-ethylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545620
(5E)-5-[[5-[(3-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547110
(5E)-3-cyclohexyl-5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547787
(5E)-5-[[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547140
(5E)-5-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 19545368
(5E)-5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546661
(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19288154

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-[(2,5-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[5-[(2,5-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one (CID 19547340) is (5E)-5-[[5-[(2,5-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[5-[(2,5-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[5-[(2,5-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one is COCCCN1C(=O)/C(=C\c2ccc(COc3cc(Cl)ccc3Cl)o2)NC1=S.
What is the InChIKey of (5E)-5-[[5-[(2,5-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is XHSDGSRQKMIQNJ-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H18Cl2N2O4S/c1-25-8-2-7-23-18(24)16(22-19(23)28)10-13-4-5-14(27-13)11-26-17-9-12(20)3-6-15(17)21/h3-6,9-10H,2,7-8,11H2,1H3,(H,22,28)/b16-10+.
What are the key properties of (5E)-5-[[5-[(2,5-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[5-[(2,5-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 441.34 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-[(2,5-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19547340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).