5-[3-(furan-2-yl)prop-2-enylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C18H14N2O4S — CID 1356818

About 5-[3-(furan-2-yl)prop-2-enylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[3-(furan-2-yl)prop-2-enylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1356818) has the molecular formula C18H14N2O4S and a molecular weight of 354.39 g/mol. Its IUPAC name is 5-[3-(furan-2-yl)prop-2-enylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[3-(furan-2-yl)prop-2-enylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 1356818
• Molecular Formula: C18H14N2O4S
• Molecular Weight: 354.39 g/mol
• Exact Mass: 354.07
• IUPAC Name: 5-[3-(furan-2-yl)prop-2-enylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: COc1ccc(N2C(=O)C(=CC=Cc3ccco3)C(=O)NC2=S)cc1
• InChI: InChI=1S/C18H14N2O4S/c1-23-13-9-7-12(8-10-13)20-17(22)15(16(21)19-18(20)25)6-2-4-14-5-3-11-24-14/h2-11H,1H3,(H,19,21,25)
• InChIKey: KEBBVAUQERDWIL-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 71.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.39
LogP ≤ 5	2.68
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-[3-(furan-2-yl)prop-2-enylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[3-(furan-2-yl)prop-2-enylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1356818) is 5-[3-(furan-2-yl)prop-2-enylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for 5-[3-(furan-2-yl)prop-2-enylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for 5-[3-(furan-2-yl)prop-2-enylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1ccc(N2C(=O)C(=CC=Cc3ccco3)C(=O)NC2=S)cc1.

What is the InChIKey of 5-[3-(furan-2-yl)prop-2-enylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is KEBBVAUQERDWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4S/c1-23-13-9-7-12(8-10-13)20-17(22)15(16(21)19-18(20)25)6-2-4-14-5-3-11-24-14/h2-11H,1H3,(H,19,21,25).

What are the key properties of 5-[3-(furan-2-yl)prop-2-enylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

5-[3-(furan-2-yl)prop-2-enylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 354.39 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(furan-2-yl)prop-2-enylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1356818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).