3-ethyl-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C17H19FN2OS2 — CID 3895030

IUPAC3-ethyl-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(=Cc2ccc(N3CCCCC3)c(F)c2)SC1=S
InChIInChI=1S/C17H19FN2OS2/c1-2-20-16(21)15(23-17(20)22)11-12-6-7-14(13(18)10-12)19-8-4-3-5-9-19/h6-7,10-11H,2-5,8-9H2,1H3
InChIKeyNVDHJRZOTWCRLC-UHFFFAOYSA-N
MW350.48 g/mol
LogP4.04
Rot. Bonds3

About 3-ethyl-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-ethyl-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3895030) has the molecular formula C17H19FN2OS2 and a molecular weight of 350.48 g/mol. Its IUPAC name is 3-ethyl-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-ethyl-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3895030
Molecular FormulaC17H19FN2OS2
Molecular Weight350.48 g/mol
Exact Mass350.09
IUPAC Name3-ethyl-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(=Cc2ccc(N3CCCCC3)c(F)c2)SC1=S
InChIInChI=1S/C17H19FN2OS2/c1-2-20-16(21)15(23-17(20)22)11-12-6-7-14(13(18)10-12)19-8-4-3-5-9-19/h6-7,10-11H,2-5,8-9H2,1H3
InChIKeyNVDHJRZOTWCRLC-UHFFFAOYSA-N
XLogP4.04
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126109593
(5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 126082261
propan-2-yl 2-[(5E)-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126104750
3-ethyl-5-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 91942690
3-[(5E)-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 126103721
(5Z)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126341899
(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2063654
5-[(4-bromophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350429
3-ethyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4587575
2-amino-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-1,3-thiazol-4-one
CID 3942490
(5Z)-3-ethyl-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 2256447
3-ethyl-5-[(3-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2889628

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-ethyl-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3895030) is 3-ethyl-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-ethyl-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-ethyl-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)C(=Cc2ccc(N3CCCCC3)c(F)c2)SC1=S.
What is the InChIKey of 3-ethyl-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is NVDHJRZOTWCRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2OS2/c1-2-20-16(21)15(23-17(20)22)11-12-6-7-14(13(18)10-12)19-8-4-3-5-9-19/h6-7,10-11H,2-5,8-9H2,1H3.
What are the key properties of 3-ethyl-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-ethyl-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 350.48 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3895030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).