5-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C15H11F3N2O4S — CID 90851129

IUPAC5-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=Cc2cc(OC(F)(F)F)ccc2O)C(=O)NC1=S
InChIInChI=1S/C15H11F3N2O4S/c1-2-5-20-13(23)10(12(22)19-14(20)25)7-8-6-9(3-4-11(8)21)24-15(16,17)18/h2-4,6-7,21H,1,5H2,(H,19,22,25)
InChIKeyIUCABAHUHAYQSG-UHFFFAOYSA-N
MW372.32 g/mol
LogP2.10
Rot. Bonds4

About 5-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 90851129) has the molecular formula C15H11F3N2O4S and a molecular weight of 372.32 g/mol. Its IUPAC name is 5-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID90851129
Molecular FormulaC15H11F3N2O4S
Molecular Weight372.32 g/mol
Exact Mass372.04
IUPAC Name5-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=Cc2cc(OC(F)(F)F)ccc2O)C(=O)NC1=S
InChIInChI=1S/C15H11F3N2O4S/c1-2-5-20-13(23)10(12(22)19-14(20)25)7-8-6-9(3-4-11(8)21)24-15(16,17)18/h2-4,6-7,21H,1,5H2,(H,19,22,25)
InChIKeyIUCABAHUHAYQSG-UHFFFAOYSA-N
XLogP2.10
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.32
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 90851129) is 5-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)C(=Cc2cc(OC(F)(F)F)ccc2O)C(=O)NC1=S.
What is the InChIKey of 5-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is IUCABAHUHAYQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O4S/c1-2-5-20-13(23)10(12(22)19-14(20)25)7-8-6-9(3-4-11(8)21)24-15(16,17)18/h2-4,6-7,21H,1,5H2,(H,19,22,25).
What are the key properties of 5-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 372.32 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 90851129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).