(5E)-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione

C18H19FN2O2S — CID 126109593

IUPAC(5E)-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
SMILESC=CCN1C(=O)S/C(=C/c2ccc(N3CCCCC3)c(F)c2)C1=O
InChIInChI=1S/C18H19FN2O2S/c1-2-8-21-17(22)16(24-18(21)23)12-13-6-7-15(14(19)11-13)20-9-4-3-5-10-20/h2,6-7,11-12H,1,3-5,8-10H2/b16-12+
InChIKeyXQUYRFINKMPGLC-FOWTUZBSSA-N
MW346.43 g/mol
LogP4.04
Rot. Bonds4

About (5E)-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione

(5E)-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (PubChem CID 126109593) has the molecular formula C18H19FN2O2S and a molecular weight of 346.43 g/mol. Its IUPAC name is (5E)-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
PubChem CID126109593
Molecular FormulaC18H19FN2O2S
Molecular Weight346.43 g/mol
Exact Mass346.12
IUPAC Name(5E)-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
SMILESC=CCN1C(=O)S/C(=C/c2ccc(N3CCCCC3)c(F)c2)C1=O
InChIInChI=1S/C18H19FN2O2S/c1-2-8-21-17(22)16(24-18(21)23)12-13-6-7-15(14(19)11-13)20-9-4-3-5-10-20/h2,6-7,11-12H,1,3-5,8-10H2/b16-12+
InChIKeyXQUYRFINKMPGLC-FOWTUZBSSA-N
XLogP4.04
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(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-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3895030
N-(2-chlorophenyl)-2-[(5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126234762
methyl 5-[[5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 4008600
N-(4-ethoxyphenyl)-2-[(5Z)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126081218
(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 88888294
2-amino-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-1,3-thiazol-4-one
CID 3942490
(5Z)-5-[[4-(4-methylphenyl)phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 88888187
(5E)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126070600
(5E)-5-[(4-methoxy-3-methylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126109329
(5Z)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 132655638

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (CID 126109593) is (5E)-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is C=CCN1C(=O)S/C(=C/c2ccc(N3CCCCC3)c(F)c2)C1=O.
What is the InChIKey of (5E)-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The InChIKey is XQUYRFINKMPGLC-FOWTUZBSSA-N. The full InChI is InChI=1S/C18H19FN2O2S/c1-2-8-21-17(22)16(24-18(21)23)12-13-6-7-15(14(19)11-13)20-9-4-3-5-10-20/h2,6-7,11-12H,1,3-5,8-10H2/b16-12+.
What are the key properties of (5E)-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
(5E)-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione has a molecular weight of 346.43 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126109593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).