3-ethyl-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C16H17FN2O2S — CID 4206765

IUPAC3-ethyl-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCN1C(=O)SC(=Cc2ccc(N3CCCC3)cc2F)C1=O
InChIInChI=1S/C16H17FN2O2S/c1-2-19-15(20)14(22-16(19)21)9-11-5-6-12(10-13(11)17)18-7-3-4-8-18/h5-6,9-10H,2-4,7-8H2,1H3
InChIKeyIVEPCZFHKKVRGW-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.48
Rot. Bonds3

About 3-ethyl-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione

3-ethyl-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 4206765) has the molecular formula C16H17FN2O2S and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-ethyl-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-ethyl-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID4206765
Molecular FormulaC16H17FN2O2S
Molecular Weight320.39 g/mol
Exact Mass320.10
IUPAC Name3-ethyl-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCN1C(=O)SC(=Cc2ccc(N3CCCC3)cc2F)C1=O
InChIInChI=1S/C16H17FN2O2S/c1-2-19-15(20)14(22-16(19)21)9-11-5-6-12(10-13(11)17)18-7-3-4-8-18/h5-6,9-10H,2-4,7-8H2,1H3
InChIKeyIVEPCZFHKKVRGW-UHFFFAOYSA-N
XLogP3.48
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.48
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(5Z)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 17046978
methyl 5-[[5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 3510357
(5Z)-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1320607
(5E)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126070600
ethyl 2-[(5E)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126246735
(5E)-3-[(3-bromophenyl)methyl]-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126176705
3-[[4-(3-chloro-4-methylphenyl)piperazin-1-yl]methyl]-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1235744
(5Z)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1303838
(5E)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126150201
N-(3-fluorophenyl)-2-[(5E)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126249691
(5E)-5-[(2-fluoro-4-piperidin-1-ylphenyl)methylidene]-3-methylimidazolidine-2,4-dione
CID 126200336
N-(4-ethoxyphenyl)-2-[(5E)-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126105548

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-ethyl-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 4206765) is 3-ethyl-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-ethyl-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-ethyl-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is CCN1C(=O)SC(=Cc2ccc(N3CCCC3)cc2F)C1=O.
What is the InChIKey of 3-ethyl-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is IVEPCZFHKKVRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2S/c1-2-19-15(20)14(22-16(19)21)9-11-5-6-12(10-13(11)17)18-7-3-4-8-18/h5-6,9-10H,2-4,7-8H2,1H3.
What are the key properties of 3-ethyl-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
3-ethyl-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 320.39 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 4206765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).