(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C21H11Cl2FN2O3S — CID 1114703

About (5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1114703) has the molecular formula C21H11Cl2FN2O3S and a molecular weight of 461.30 g/mol. Its IUPAC name is (5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 1114703
• Molecular Formula: C21H11Cl2FN2O3S
• Molecular Weight: 461.30 g/mol
• Exact Mass: 459.99
• IUPAC Name: (5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: O=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(-c2cccc(Cl)c2Cl)o1
• InChI: InChI=1S/C21H11Cl2FN2O3S/c22-16-3-1-2-14(18(16)23)17-9-8-13(29-17)10-15-19(27)25-21(30)26(20(15)28)12-6-4-11(24)5-7-12/h1-10H,(H,25,27,30)/b15-10+
• InChIKey: MSOQUYKKFYACCN-XNTDXEJSSA-N
• XLogP: 5.22
• TPSA: 62.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.30
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1114703) is (5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for (5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for (5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(-c2cccc(Cl)c2Cl)o1.

What is the InChIKey of (5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is MSOQUYKKFYACCN-XNTDXEJSSA-N. The full InChI is InChI=1S/C21H11Cl2FN2O3S/c22-16-3-1-2-14(18(16)23)17-9-8-13(29-17)10-15-19(27)25-21(30)26(20(15)28)12-6-4-11(24)5-7-12/h1-10H,(H,25,27,30)/b15-10+.

What are the key properties of (5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 461.30 g/mol, XLogP of 5.22, 3 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-dichlorophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1114703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).