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

C21H13Cl2FN2O3S — CID 19545778

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

(5E)-5-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19545778) has the molecular formula C21H13Cl2FN2O3S and a molecular weight of 463.32 g/mol. Its IUPAC name is (5E)-5-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 19545778
• Molecular Formula: C21H13Cl2FN2O3S
• Molecular Weight: 463.32 g/mol
• Exact Mass: 462.00
• IUPAC Name: (5E)-5-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
• SMILES: O=C1/C(=C\c2ccc(COc3cccc(Cl)c3Cl)o2)NC(=S)N1c1ccc(F)cc1
• InChI: InChI=1S/C21H13Cl2FN2O3S/c22-16-2-1-3-18(19(16)23)28-11-15-9-8-14(29-15)10-17-20(27)26(21(30)25-17)13-6-4-12(24)5-7-13/h1-10H,11H2,(H,25,30)/b17-10+
• InChIKey: WPVFDUUQCSTKPS-LICLKQGHSA-N
• XLogP: 5.57
• TPSA: 54.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.32
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5E)-5-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one (CID 19545778) is (5E)-5-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one is O=C1/C(=C\c2ccc(COc3cccc(Cl)c3Cl)o2)NC(=S)N1c1ccc(F)cc1.

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

The InChIKey is WPVFDUUQCSTKPS-LICLKQGHSA-N. The full InChI is InChI=1S/C21H13Cl2FN2O3S/c22-16-2-1-3-18(19(16)23)28-11-15-9-8-14(29-15)10-17-20(27)26(21(30)25-17)13-6-4-12(24)5-7-13/h1-10H,11H2,(H,25,30)/b17-10+.

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

(5E)-5-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 463.32 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19545778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).