5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C16H13FN2O4S — CID 90713600

IUPAC5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=Cc2cc(F)cc3c2OCOC3)C(=O)NC1=S
InChIInChI=1S/C16H13FN2O4S/c1-2-3-19-15(21)12(14(20)18-16(19)24)6-9-4-11(17)5-10-7-22-8-23-13(9)10/h2,4-6H,1,3,7-8H2,(H,18,20,24)
InChIKeySIWCVJYUOSCAQG-UHFFFAOYSA-N
MW348.36 g/mol
LogP1.50
Rot. Bonds3

About 5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 90713600) has the molecular formula C16H13FN2O4S and a molecular weight of 348.36 g/mol. Its IUPAC name is 5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID90713600
Molecular FormulaC16H13FN2O4S
Molecular Weight348.36 g/mol
Exact Mass348.06
IUPAC Name5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=Cc2cc(F)cc3c2OCOC3)C(=O)NC1=S
InChIInChI=1S/C16H13FN2O4S/c1-2-3-19-15(21)12(14(20)18-16(19)24)6-9-4-11(17)5-10-7-22-8-23-13(9)10/h2,4-6H,1,3,7-8H2,(H,18,20,24)
InChIKeySIWCVJYUOSCAQG-UHFFFAOYSA-N
XLogP1.50
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 51.50
H-Bond Donors ≤ 51
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'}

Analyze 5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1359989
5-[(2-methylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2879613
(5Z)-5-[(2-morpholin-4-ylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124671587
5-[(5-bromo-2-fluorophenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90966212
5-[(3-fluoro-2-methylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91048579
5-[(5-iodofuran-2-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1360047
5-[(2-methoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2840531
(5Z)-5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 987056
5-[(2-ethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2879516
(5Z)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126241936
5-[[2-(4-chlorophenyl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90961079
(5E)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2187476

Frequently Asked Questions

What is the IUPAC name of 5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 90713600) is 5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)C(=Cc2cc(F)cc3c2OCOC3)C(=O)NC1=S.
What is the InChIKey of 5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is SIWCVJYUOSCAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O4S/c1-2-3-19-15(21)12(14(20)18-16(19)24)6-9-4-11(17)5-10-7-22-8-23-13(9)10/h2,4-6H,1,3,7-8H2,(H,18,20,24).
What are the key properties of 5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 348.36 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 90713600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).