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

C18H13FN2O3S — CID 2254543

IUPAC(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)/C(=C/c2ccc(-c3ccc(F)cc3)o2)C(=O)NC1=S
InChIInChI=1S/C18H13FN2O3S/c1-2-9-21-17(23)14(16(22)20-18(21)25)10-13-7-8-15(24-13)11-3-5-12(19)6-4-11/h2-8,10H,1,9H2,(H,20,22,25)/b14-10+
InChIKeyWVWLXSGWPMGOHI-GXDHUFHOSA-N
MW356.38 g/mol
LogP2.90
Rot. Bonds4

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

(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2254543) has the molecular formula C18H13FN2O3S and a molecular weight of 356.38 g/mol. Its IUPAC name is (5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2254543
Molecular FormulaC18H13FN2O3S
Molecular Weight356.38 g/mol
Exact Mass356.06
IUPAC Name(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)/C(=C/c2ccc(-c3ccc(F)cc3)o2)C(=O)NC1=S
InChIInChI=1S/C18H13FN2O3S/c1-2-9-21-17(23)14(16(22)20-18(21)25)10-13-7-8-15(24-13)11-3-5-12(19)6-4-11/h2-8,10H,1,9H2,(H,20,22,25)/b14-10+
InChIKeyWVWLXSGWPMGOHI-GXDHUFHOSA-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 (5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2254543) is (5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(F)cc3)o2)C(=O)NC1=S.
What is the InChIKey of (5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is WVWLXSGWPMGOHI-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H13FN2O3S/c1-2-9-21-17(23)14(16(22)20-18(21)25)10-13-7-8-15(24-13)11-3-5-12(19)6-4-11/h2-8,10H,1,9H2,(H,20,22,25)/b14-10+.
What are the key properties of (5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[[5-(4-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 (5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2254543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).