(3E)-3-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-6-sulfanylidenepiperidine-2,4-dione

C14H10FNO2S — CID 158685533

IUPAC(3E)-3-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-6-sulfanylidenepiperidine-2,4-dione
SMILESO=C1CC(=S)NC(=O)/C1=C/C=C/c1cccc(F)c1
InChIInChI=1S/C14H10FNO2S/c15-10-5-1-3-9(7-10)4-2-6-11-12(17)8-13(19)16-14(11)18/h1-7H,8H2,(H,16,18,19)/b4-2+,11-6+
InChIKeyPSKAIVAWLLJTQM-OSVHTFQYSA-N
MW275.30 g/mol
LogP2.18
Rot. Bonds2

About (3E)-3-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-6-sulfanylidenepiperidine-2,4-dione

(3E)-3-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-6-sulfanylidenepiperidine-2,4-dione (PubChem CID 158685533) has the molecular formula C14H10FNO2S and a molecular weight of 275.30 g/mol. Its IUPAC name is (3E)-3-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-6-sulfanylidenepiperidine-2,4-dione.

Molecular Properties

Compound Name(3E)-3-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-6-sulfanylidenepiperidine-2,4-dione
PubChem CID158685533
Molecular FormulaC14H10FNO2S
Molecular Weight275.30 g/mol
Exact Mass275.04
IUPAC Name(3E)-3-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-6-sulfanylidenepiperidine-2,4-dione
SMILESO=C1CC(=S)NC(=O)/C1=C/C=C/c1cccc(F)c1
InChIInChI=1S/C14H10FNO2S/c15-10-5-1-3-9(7-10)4-2-6-11-12(17)8-13(19)16-14(11)18/h1-7H,8H2,(H,16,18,19)/b4-2+,11-6+
InChIKeyPSKAIVAWLLJTQM-OSVHTFQYSA-N
XLogP2.18
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

(3E)-1-ethyl-3-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-6-sulfanylidenepiperidine-2,4-dione
CID 158685536
(5E)-1-ethyl-5-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione;5-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 144530673
(3E)-3-[(E)-3-(2,6-difluorophenyl)prop-2-enylidene]piperidine-2,4,6-trione
CID 158441599
5-[(3-fluorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2859210
(5E)-5-[(3-fluorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 867623
1-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]benzene
CID 11148621
(5Z)-1-(2-fluorophenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1387099
(3E)-3-[(E)-3-[3-(dimethylamino)phenyl]prop-2-enylidene]-1-methylpiperidine-2,4,6-trione
CID 144530717
(5E)-1-ethyl-5-[(E)-3-(4-fluorophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 71510611
(5Z)-1-(3-bromophenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1361040
5-chloro-3-[(3-fluorophenyl)methylidene]-1H-indol-2-one
CID 3252421
(5E)-5-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1354293

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-6-sulfanylidenepiperidine-2,4-dione?
The IUPAC name of (3E)-3-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-6-sulfanylidenepiperidine-2,4-dione (CID 158685533) is (3E)-3-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-6-sulfanylidenepiperidine-2,4-dione.
What is the SMILES notation for (3E)-3-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-6-sulfanylidenepiperidine-2,4-dione?
The canonical SMILES for (3E)-3-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-6-sulfanylidenepiperidine-2,4-dione is O=C1CC(=S)NC(=O)/C1=C/C=C/c1cccc(F)c1.
What is the InChIKey of (3E)-3-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-6-sulfanylidenepiperidine-2,4-dione?
The InChIKey is PSKAIVAWLLJTQM-OSVHTFQYSA-N. The full InChI is InChI=1S/C14H10FNO2S/c15-10-5-1-3-9(7-10)4-2-6-11-12(17)8-13(19)16-14(11)18/h1-7H,8H2,(H,16,18,19)/b4-2+,11-6+.
What are the key properties of (3E)-3-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-6-sulfanylidenepiperidine-2,4-dione?
(3E)-3-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-6-sulfanylidenepiperidine-2,4-dione has a molecular weight of 275.30 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-6-sulfanylidenepiperidine-2,4-dione is sourced from PubChem (CID 158685533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).