5-[[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C28H18Cl2N2O5S — CID 91020768

About 5-[[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91020768) has the molecular formula C28H18Cl2N2O5S and a molecular weight of 565.43 g/mol. Its IUPAC name is 5-[[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 91020768
• Molecular Formula: C28H18Cl2N2O5S
• Molecular Weight: 565.43 g/mol
• Exact Mass: 564.03
• IUPAC Name: 5-[[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: O=C1NC(=S)N(c2ccc(Oc3ccccc3)cc2)C(=O)C1=Cc1ccc(COc2ccc(Cl)c(Cl)c2)o1
• InChI: InChI=1S/C28H18Cl2N2O5S/c29-24-13-12-20(15-25(24)30)35-16-22-11-10-21(37-22)14-23-26(33)31-28(38)32(27(23)34)17-6-8-19(9-7-17)36-18-4-2-1-3-5-18/h1-15H,16H2,(H,31,33,38)
• InChIKey: LWRQWLMCYGISHH-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 81.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.43
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 5-[[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91020768) is 5-[[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for 5-[[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccc(Oc3ccccc3)cc2)C(=O)C1=Cc1ccc(COc2ccc(Cl)c(Cl)c2)o1.

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

The InChIKey is LWRQWLMCYGISHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Cl2N2O5S/c29-24-13-12-20(15-25(24)30)35-16-22-11-10-21(37-22)14-23-26(33)31-28(38)32(27(23)34)17-6-8-19(9-7-17)36-18-4-2-1-3-5-18/h1-15H,16H2,(H,31,33,38).

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

5-[[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 565.43 g/mol, XLogP of 6.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91020768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).