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

C28H19ClN2O4S — CID 91385233

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

5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91385233) has the molecular formula C28H19ClN2O4S and a molecular weight of 514.99 g/mol. Its IUPAC name is 5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 91385233
• Molecular Formula: C28H19ClN2O4S
• Molecular Weight: 514.99 g/mol
• Exact Mass: 514.08
• IUPAC Name: 5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: Cc1ccc(-c2ccc(C=C3C(=O)NC(=S)N(c4ccc(Oc5ccccc5)cc4)C3=O)o2)cc1Cl
• InChI: InChI=1S/C28H19ClN2O4S/c1-17-7-8-18(15-24(17)29)25-14-13-22(35-25)16-23-26(32)30-28(36)31(27(23)33)19-9-11-21(12-10-19)34-20-5-3-2-4-6-20/h2-16H,1H3,(H,30,32,36)
• InChIKey: VJPBHYZWMYGJAQ-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 71.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.99
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-chloro-4-methylphenyl)furan-2-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91385233) is 5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for 5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1ccc(-c2ccc(C=C3C(=O)NC(=S)N(c4ccc(Oc5ccccc5)cc4)C3=O)o2)cc1Cl.

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

The InChIKey is VJPBHYZWMYGJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClN2O4S/c1-17-7-8-18(15-24(17)29)25-14-13-22(35-25)16-23-26(32)30-28(36)31(27(23)33)19-9-11-21(12-10-19)34-20-5-3-2-4-6-20/h2-16H,1H3,(H,30,32,36).

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

5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 514.99 g/mol, XLogP of 6.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91385233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).