(5E)-5-[[5-[(3-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one

C19H19ClN2O3S — CID 19547110

IUPAC(5E)-5-[[5-[(3-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
SMILESCC(C)CN1C(=O)/C(=C\c2ccc(COc3cccc(Cl)c3)o2)NC1=S
InChIInChI=1S/C19H19ClN2O3S/c1-12(2)10-22-18(23)17(21-19(22)26)9-15-6-7-16(25-15)11-24-14-5-3-4-13(20)8-14/h3-9,12H,10-11H2,1-2H3,(H,21,26)/b17-9+
InChIKeyPIOYHYGMENVCPU-RQZCQDPDSA-N
MW390.89 g/mol
LogP4.23
Rot. Bonds6

About (5E)-5-[[5-[(3-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[5-[(3-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19547110) has the molecular formula C19H19ClN2O3S and a molecular weight of 390.89 g/mol. Its IUPAC name is (5E)-5-[[5-[(3-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[5-[(3-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID19547110
Molecular FormulaC19H19ClN2O3S
Molecular Weight390.89 g/mol
Exact Mass390.08
IUPAC Name(5E)-5-[[5-[(3-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
SMILESCC(C)CN1C(=O)/C(=C\c2ccc(COc3cccc(Cl)c3)o2)NC1=S
InChIInChI=1S/C19H19ClN2O3S/c1-12(2)10-22-18(23)17(21-19(22)26)9-15-6-7-16(25-15)11-24-14-5-3-4-13(20)8-14/h3-9,12H,10-11H2,1-2H3,(H,21,26)/b17-9+
InChIKeyPIOYHYGMENVCPU-RQZCQDPDSA-N
XLogP4.23
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 54.23
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-(2-methylpropyl)-5-[[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547106
(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547046
(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-ethyl-2-sulfanylideneimidazolidin-4-one
CID 19545371
(5E)-3-butyl-5-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545595
(5E)-5-[[5-[(2,5-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547340
(5E)-5-[[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546371
(5E)-3-(3-methylphenyl)-5-[[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19546417
(5E)-5-[[5-[(3-bromophenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one
CID 19289786
(5E)-5-[[5-[(3-bromophenoxy)methyl]furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
CID 19547756
(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547271

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-[(3-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[5-[(3-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one (CID 19547110) is (5E)-5-[[5-[(3-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[5-[(3-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[5-[(3-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one is CC(C)CN1C(=O)/C(=C\c2ccc(COc3cccc(Cl)c3)o2)NC1=S.
What is the InChIKey of (5E)-5-[[5-[(3-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is PIOYHYGMENVCPU-RQZCQDPDSA-N. The full InChI is InChI=1S/C19H19ClN2O3S/c1-12(2)10-22-18(23)17(21-19(22)26)9-15-6-7-16(25-15)11-24-14-5-3-4-13(20)8-14/h3-9,12H,10-11H2,1-2H3,(H,21,26)/b17-9+.
What are the key properties of (5E)-5-[[5-[(3-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[5-[(3-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 390.89 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-[(3-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19547110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).