(5E)-5-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one

C23H19ClN2O3S — CID 19546003

About (5E)-5-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 19546003) has the molecular formula C23H19ClN2O3S and a molecular weight of 438.94 g/mol. Its IUPAC name is (5E)-5-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 19546003
• Molecular Formula: C23H19ClN2O3S
• Molecular Weight: 438.94 g/mol
• Exact Mass: 438.08
• IUPAC Name: (5E)-5-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
• SMILES: Cc1cc(OCc2ccc(/C=C3/NC(=S)N(c4ccccc4)C3=O)o2)cc(C)c1Cl
• InChI: InChI=1S/C23H19ClN2O3S/c1-14-10-19(11-15(2)21(14)24)28-13-18-9-8-17(29-18)12-20-22(27)26(23(30)25-20)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,25,30)/b20-12+
• InChIKey: XYOOUFYCFJCDNP-UDWIEESQSA-N
• XLogP: 5.39
• 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	438.94
LogP ≤ 5	5.39
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-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5E)-5-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one (CID 19546003) is (5E)-5-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one is Cc1cc(OCc2ccc(/C=C3/NC(=S)N(c4ccccc4)C3=O)o2)cc(C)c1Cl.

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

The InChIKey is XYOOUFYCFJCDNP-UDWIEESQSA-N. The full InChI is InChI=1S/C23H19ClN2O3S/c1-14-10-19(11-15(2)21(14)24)28-13-18-9-8-17(29-18)12-20-22(27)26(23(30)25-20)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,25,30)/b20-12+.

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

(5E)-5-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 438.94 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19546003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).