(5Z)-3-cyclohexyl-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one

C21H20Cl2N2O2S — CID 126094652

About (5Z)-3-cyclohexyl-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one

(5Z)-3-cyclohexyl-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 126094652) has the molecular formula C21H20Cl2N2O2S and a molecular weight of 435.38 g/mol. Its IUPAC name is (5Z)-3-cyclohexyl-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-cyclohexyl-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 126094652
• Molecular Formula: C21H20Cl2N2O2S
• Molecular Weight: 435.38 g/mol
• Exact Mass: 434.06
• IUPAC Name: (5Z)-3-cyclohexyl-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
• SMILES: CN1C(=S)N(C2CCCCC2)C(=O)/C1=C/c1ccc(-c2ccc(Cl)cc2Cl)o1
• InChI: InChI=1S/C21H20Cl2N2O2S/c1-24-18(20(26)25(21(24)28)14-5-3-2-4-6-14)12-15-8-10-19(27-15)16-9-7-13(22)11-17(16)23/h7-12,14H,2-6H2,1H3/b18-12-
• InChIKey: WRHBRZOFJKYFFT-PDGQHHTCSA-N
• XLogP: 5.99
• TPSA: 36.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.38
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 (5Z)-3-cyclohexyl-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5Z)-3-cyclohexyl-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one (CID 126094652) is (5Z)-3-cyclohexyl-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one.

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

The canonical SMILES for (5Z)-3-cyclohexyl-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one is CN1C(=S)N(C2CCCCC2)C(=O)/C1=C/c1ccc(-c2ccc(Cl)cc2Cl)o1.

What is the InChIKey of (5Z)-3-cyclohexyl-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one?

The InChIKey is WRHBRZOFJKYFFT-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H20Cl2N2O2S/c1-24-18(20(26)25(21(24)28)14-5-3-2-4-6-14)12-15-8-10-19(27-15)16-9-7-13(22)11-17(16)23/h7-12,14H,2-6H2,1H3/b18-12-.

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

(5Z)-3-cyclohexyl-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 435.38 g/mol, XLogP of 5.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-cyclohexyl-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126094652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).