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

C21H19BrN4O3S — CID 19289786

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

(5E)-5-[[5-[(3-bromophenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one (PubChem CID 19289786) has the molecular formula C21H19BrN4O3S and a molecular weight of 487.38 g/mol. Its IUPAC name is (5E)-5-[[5-[(3-bromophenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[5-[(3-bromophenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 19289786
• Molecular Formula: C21H19BrN4O3S
• Molecular Weight: 487.38 g/mol
• Exact Mass: 486.04
• IUPAC Name: (5E)-5-[[5-[(3-bromophenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one
• SMILES: CCn1cc(CN2C(=O)/C(=C\c3ccc(COc4cccc(Br)c4)o3)NC2=S)cn1
• InChI: InChI=1S/C21H19BrN4O3S/c1-2-25-11-14(10-23-25)12-26-20(27)19(24-21(26)30)9-17-6-7-18(29-17)13-28-16-5-3-4-15(22)8-16/h3-11H,2,12-13H2,1H3,(H,24,30)/b19-9+
• InChIKey: UCWVZQKTXINHKV-DJKKODMXSA-N
• XLogP: 4.10
• TPSA: 72.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.38
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-[(3-bromophenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5E)-5-[[5-[(3-bromophenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one (CID 19289786) is (5E)-5-[[5-[(3-bromophenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for (5E)-5-[[5-[(3-bromophenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for (5E)-5-[[5-[(3-bromophenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one is CCn1cc(CN2C(=O)/C(=C\c3ccc(COc4cccc(Br)c4)o3)NC2=S)cn1.

What is the InChIKey of (5E)-5-[[5-[(3-bromophenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one?

The InChIKey is UCWVZQKTXINHKV-DJKKODMXSA-N. The full InChI is InChI=1S/C21H19BrN4O3S/c1-2-25-11-14(10-23-25)12-26-20(27)19(24-21(26)30)9-17-6-7-18(29-17)13-28-16-5-3-4-15(22)8-16/h3-11H,2,12-13H2,1H3,(H,24,30)/b19-9+.

What are the key properties of (5E)-5-[[5-[(3-bromophenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one?

(5E)-5-[[5-[(3-bromophenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 487.38 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-[(3-bromophenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19289786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).