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

C21H18Cl2N4O3S — CID 19289817

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

(5E)-5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one (PubChem CID 19289817) has the molecular formula C21H18Cl2N4O3S and a molecular weight of 477.37 g/mol. Its IUPAC name is (5E)-5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 19289817
• Molecular Formula: C21H18Cl2N4O3S
• Molecular Weight: 477.37 g/mol
• Exact Mass: 476.05
• IUPAC Name: (5E)-5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one
• SMILES: CCn1cc(CN2C(=O)/C(=C\c3ccc(COc4ccc(Cl)cc4Cl)o3)NC2=S)cn1
• InChI: InChI=1S/C21H18Cl2N4O3S/c1-2-26-10-13(9-24-26)11-27-20(28)18(25-21(27)31)8-15-4-5-16(30-15)12-29-19-6-3-14(22)7-17(19)23/h3-10H,2,11-12H2,1H3,(H,25,31)/b18-8+
• InChIKey: HMAYKEJSBLKSIQ-QGMBQPNBSA-N
• XLogP: 4.64
• TPSA: 72.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.37
LogP ≤ 5	4.64
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-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5E)-5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one (CID 19289817) is (5E)-5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one is CCn1cc(CN2C(=O)/C(=C\c3ccc(COc4ccc(Cl)cc4Cl)o3)NC2=S)cn1.

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

The InChIKey is HMAYKEJSBLKSIQ-QGMBQPNBSA-N. The full InChI is InChI=1S/C21H18Cl2N4O3S/c1-2-26-10-13(9-24-26)11-27-20(28)18(25-21(27)31)8-15-4-5-16(30-15)12-29-19-6-3-14(22)7-17(19)23/h3-10H,2,11-12H2,1H3,(H,25,31)/b18-8+.

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

(5E)-5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 477.37 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19289817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).