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

C18H13FN2O3S — CID 78473222

IUPAC5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=Cc2ccc(-c3cccc(F)c3)o2)C(=O)NC1=S
InChIInChI=1S/C18H13FN2O3S/c1-2-8-21-17(23)14(16(22)20-18(21)25)10-13-6-7-15(24-13)11-4-3-5-12(19)9-11/h2-7,9-10H,1,8H2,(H,20,22,25)
InChIKeyJXXOEOQIVOLDMS-UHFFFAOYSA-N
MW356.38 g/mol
LogP2.90
Rot. Bonds4

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

5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 78473222) has the molecular formula C18H13FN2O3S and a molecular weight of 356.38 g/mol. Its IUPAC name is 5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID78473222
Molecular FormulaC18H13FN2O3S
Molecular Weight356.38 g/mol
Exact Mass356.06
IUPAC Name5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=Cc2ccc(-c3cccc(F)c3)o2)C(=O)NC1=S
InChIInChI=1S/C18H13FN2O3S/c1-2-8-21-17(23)14(16(22)20-18(21)25)10-13-6-7-15(24-13)11-4-3-5-12(19)9-11/h2-7,9-10H,1,8H2,(H,20,22,25)
InChIKeyJXXOEOQIVOLDMS-UHFFFAOYSA-N
XLogP2.90
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 78473222) is 5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)C(=Cc2ccc(-c3cccc(F)c3)o2)C(=O)NC1=S.
What is the InChIKey of 5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is JXXOEOQIVOLDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O3S/c1-2-8-21-17(23)14(16(22)20-18(21)25)10-13-6-7-15(24-13)11-4-3-5-12(19)9-11/h2-7,9-10H,1,8H2,(H,20,22,25).
What are the key properties of 5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 356.38 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 78473222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).