(3E)-1-ethyl-3-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-6-sulfanylidenepiperidine-2,4-dione

C16H14FNO2S — CID 158685536

IUPAC(3E)-1-ethyl-3-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-6-sulfanylidenepiperidine-2,4-dione
SMILESCCN1C(=O)/C(=C/C=C/c2cccc(F)c2)C(=O)CC1=S
InChIInChI=1S/C16H14FNO2S/c1-2-18-15(21)10-14(19)13(16(18)20)8-4-6-11-5-3-7-12(17)9-11/h3-9H,2,10H2,1H3/b6-4+,13-8+
InChIKeyQIULPULGFQEARB-HDZFOZLDSA-N
MW303.36 g/mol
LogP2.91
Rot. Bonds3

About (3E)-1-ethyl-3-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-6-sulfanylidenepiperidine-2,4-dione

(3E)-1-ethyl-3-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-6-sulfanylidenepiperidine-2,4-dione (PubChem CID 158685536) has the molecular formula C16H14FNO2S and a molecular weight of 303.36 g/mol. Its IUPAC name is (3E)-1-ethyl-3-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-6-sulfanylidenepiperidine-2,4-dione.

Molecular Properties

Compound Name(3E)-1-ethyl-3-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-6-sulfanylidenepiperidine-2,4-dione
PubChem CID158685536
Molecular FormulaC16H14FNO2S
Molecular Weight303.36 g/mol
Exact Mass303.07
IUPAC Name(3E)-1-ethyl-3-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-6-sulfanylidenepiperidine-2,4-dione
SMILESCCN1C(=O)/C(=C/C=C/c2cccc(F)c2)C(=O)CC1=S
InChIInChI=1S/C16H14FNO2S/c1-2-18-15(21)10-14(19)13(16(18)20)8-4-6-11-5-3-7-12(17)9-11/h3-9H,2,10H2,1H3/b6-4+,13-8+
InChIKeyQIULPULGFQEARB-HDZFOZLDSA-N
XLogP2.91
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.91
H-Bond Donors ≤ 50
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

(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)-1-ethyl-3-[(E)-3-phenylprop-2-enylidene]piperidine-2,4,6-trione
CID 158880199
(3E)-3-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-6-sulfanylidenepiperidine-2,4-dione
CID 158685533
(5E)-1-ethyl-5-[(E)-3-(4-fluorophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 71510611
(3E)-3-[(E)-3-[3-(dimethylamino)phenyl]prop-2-enylidene]-1-methylpiperidine-2,4,6-trione
CID 144530717
1,3-diethyl-5-[3-(2-methylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 78092278
3-ethyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350634
1-ethyl-5-[3-(4-methylphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 78092131
5-[(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 102246440
methyl (4Z)-1-butyl-4-[(3-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126208151
N-ethylethanamine;3-fluorobenzaldehyde
CID 18958425
ethyl 4-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19182347

Frequently Asked Questions

What is the IUPAC name of (3E)-1-ethyl-3-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-6-sulfanylidenepiperidine-2,4-dione?
The IUPAC name of (3E)-1-ethyl-3-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-6-sulfanylidenepiperidine-2,4-dione (CID 158685536) is (3E)-1-ethyl-3-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-6-sulfanylidenepiperidine-2,4-dione.
What is the SMILES notation for (3E)-1-ethyl-3-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-6-sulfanylidenepiperidine-2,4-dione?
The canonical SMILES for (3E)-1-ethyl-3-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-6-sulfanylidenepiperidine-2,4-dione is CCN1C(=O)/C(=C/C=C/c2cccc(F)c2)C(=O)CC1=S.
What is the InChIKey of (3E)-1-ethyl-3-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-6-sulfanylidenepiperidine-2,4-dione?
The InChIKey is QIULPULGFQEARB-HDZFOZLDSA-N. The full InChI is InChI=1S/C16H14FNO2S/c1-2-18-15(21)10-14(19)13(16(18)20)8-4-6-11-5-3-7-12(17)9-11/h3-9H,2,10H2,1H3/b6-4+,13-8+.
What are the key properties of (3E)-1-ethyl-3-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-6-sulfanylidenepiperidine-2,4-dione?
(3E)-1-ethyl-3-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-6-sulfanylidenepiperidine-2,4-dione has a molecular weight of 303.36 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-ethyl-3-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-6-sulfanylidenepiperidine-2,4-dione is sourced from PubChem (CID 158685536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).