(5E)-5-[[5-[(4-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one

C21H19ClN4O3S — CID 19584523

IUPAC(5E)-5-[[5-[(4-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one
SMILESCCn1cc(CN2C(=O)/C(=C\c3ccc(COc4ccc(Cl)cc4)o3)NC2=S)cn1
InChIInChI=1S/C21H19ClN4O3S/c1-2-25-11-14(10-23-25)12-26-20(27)19(24-21(26)30)9-17-7-8-18(29-17)13-28-16-5-3-15(22)4-6-16/h3-11H,2,12-13H2,1H3,(H,24,30)/b19-9+
InChIKeyXFOMLTAPQKLERF-DJKKODMXSA-N
MW442.93 g/mol
LogP3.99
Rot. Bonds7

About (5E)-5-[[5-[(4-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[5-[(4-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one (PubChem CID 19584523) has the molecular formula C21H19ClN4O3S and a molecular weight of 442.93 g/mol. Its IUPAC name is (5E)-5-[[5-[(4-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[5-[(4-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one
PubChem CID19584523
Molecular FormulaC21H19ClN4O3S
Molecular Weight442.93 g/mol
Exact Mass442.09
IUPAC Name(5E)-5-[[5-[(4-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one
SMILESCCn1cc(CN2C(=O)/C(=C\c3ccc(COc4ccc(Cl)cc4)o3)NC2=S)cn1
InChIInChI=1S/C21H19ClN4O3S/c1-2-25-11-14(10-23-25)12-26-20(27)19(24-21(26)30)9-17-7-8-18(29-17)13-28-16-5-3-15(22)4-6-16/h3-11H,2,12-13H2,1H3,(H,24,30)/b19-9+
InChIKeyXFOMLTAPQKLERF-DJKKODMXSA-N
XLogP3.99
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.93
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-[(4-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[5-[(4-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one (CID 19584523) is (5E)-5-[[5-[(4-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[5-[(4-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[5-[(4-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one is CCn1cc(CN2C(=O)/C(=C\c3ccc(COc4ccc(Cl)cc4)o3)NC2=S)cn1.
What is the InChIKey of (5E)-5-[[5-[(4-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is XFOMLTAPQKLERF-DJKKODMXSA-N. The full InChI is InChI=1S/C21H19ClN4O3S/c1-2-25-11-14(10-23-25)12-26-20(27)19(24-21(26)30)9-17-7-8-18(29-17)13-28-16-5-3-15(22)4-6-16/h3-11H,2,12-13H2,1H3,(H,24,30)/b19-9+.
What are the key properties of (5E)-5-[[5-[(4-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[5-[(4-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 442.93 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-[(4-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19584523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).