5-[(E)-3-(6-fluoro-4-oxochromen-3-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C16H9FN2O4S — CID 951208

IUPAC5-[(E)-3-(6-fluoro-4-oxochromen-3-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=C/C=C/c1coc2ccc(F)cc2c1=O
InChIInChI=1S/C16H9FN2O4S/c17-9-4-5-12-11(6-9)13(20)8(7-23-12)2-1-3-10-14(21)18-16(24)19-15(10)22/h1-7H,(H2,18,19,21,22,24)/b2-1+
InChIKeyGRFDNEXDISOBBA-OWOJBTEDSA-N
MW344.32 g/mol
LogP1.40
Rot. Bonds2

About 5-[(E)-3-(6-fluoro-4-oxochromen-3-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(E)-3-(6-fluoro-4-oxochromen-3-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 951208) has the molecular formula C16H9FN2O4S and a molecular weight of 344.32 g/mol. Its IUPAC name is 5-[(E)-3-(6-fluoro-4-oxochromen-3-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(E)-3-(6-fluoro-4-oxochromen-3-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID951208
Molecular FormulaC16H9FN2O4S
Molecular Weight344.32 g/mol
Exact Mass344.03
IUPAC Name5-[(E)-3-(6-fluoro-4-oxochromen-3-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=C/C=C/c1coc2ccc(F)cc2c1=O
InChIInChI=1S/C16H9FN2O4S/c17-9-4-5-12-11(6-9)13(20)8(7-23-12)2-1-3-10-14(21)18-16(24)19-15(10)22/h1-7H,(H2,18,19,21,22,24)/b2-1+
InChIKeyGRFDNEXDISOBBA-OWOJBTEDSA-N
XLogP1.40
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 51.40
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': '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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Related Compounds

5-[(6,7-dimethyl-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 87613631
5-fluoro-1-benzofuran-3-carbaldehyde
CID 25129802
5-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 4746431
5-[(2-benzoyl-3-methyl-5-oxofuro[3,2-g]chromen-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 57395463
5-[3-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2729847
5-[(4-oxochromen-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2186033
3-(5-chloro-2-methylphenyl)-6-fluorochromen-4-one
CID 141334267
(5Z)-1-(4-fluorophenyl)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 947009
methyl 6-fluoro-4-oxochromene-3-carboxylate
CID 170871804
6-fluoro-4-sulfanylidenechromene-3-carboxylic acid
CID 57209148
6-fluoro-1-benzofuran-3-carbaldehyde
CID 82414998
(E)-N-[(4-fluorophenyl)methyl]-3-(7-hydroxy-4-oxochromen-3-yl)prop-2-enamide
CID 71653137

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-(6-fluoro-4-oxochromen-3-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(E)-3-(6-fluoro-4-oxochromen-3-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 951208) is 5-[(E)-3-(6-fluoro-4-oxochromen-3-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(E)-3-(6-fluoro-4-oxochromen-3-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(E)-3-(6-fluoro-4-oxochromen-3-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=C/C=C/c1coc2ccc(F)cc2c1=O.
What is the InChIKey of 5-[(E)-3-(6-fluoro-4-oxochromen-3-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is GRFDNEXDISOBBA-OWOJBTEDSA-N. The full InChI is InChI=1S/C16H9FN2O4S/c17-9-4-5-12-11(6-9)13(20)8(7-23-12)2-1-3-10-14(21)18-16(24)19-15(10)22/h1-7H,(H2,18,19,21,22,24)/b2-1+.
What are the key properties of 5-[(E)-3-(6-fluoro-4-oxochromen-3-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(E)-3-(6-fluoro-4-oxochromen-3-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 344.32 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-(6-fluoro-4-oxochromen-3-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 951208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).